Structural Complex
Chemical ID: 4YR
IUPAC Name: N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl]-2-fluorobenzamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@@H]1CCN(CC2CC2)C1)c1cccc(Cn2c(=O)[nH]c(=O)c3ccccc32)c1
InChI: InChI=1S/C24H26N4O3/c29-22(25-19-10-11-27(15-19)13-16-8-9-16)18-5-3-4-17(12-18)14-28-21-7-2-1-6-20(21)23(30)26-24(28)31/h1-7,12,16,19H,8-11,13-15H2,(H,25,29)(H,26,30,31)/t19-/m1/s1
InChI Key: PQXHLMGSGJKKRG-LJQANCHMSA-N
Physiochemical Descriptor:
Formula: C24 H25 F N4 O3
Molecular weight: 436.479
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 6
Heavy Atoms: 32
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.6 5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-~{N}-[(3~{R})-1-(cyclopropylmethyl)pyrrolidin-3-yl]-2-fluoranyl-benzamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C24H25FN4O3/c25-20-8-7-16(13-29-21-4-2-1-3-18(21)22(30)27-24(29)32)11-19(20)23(31)26-17-9-10-28(14-17)12-15-5-6-15/h1-4,7-8,11,15,17H,5-6,9-10,12-14H2,(H,26,31)(H,27,30,32)/t17-/m1/s1
InChIKey InChI 1.03 ZKLQWWOVTJLLRS-QGZVFWFLSA-N
SMILES_CANONICAL CACTVS 3.385 Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N[C@@H]4CCN(CC5CC5)C4
SMILES CACTVS 3.385 Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N[CH]4CCN(CC5CC5)C4
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)NC(=O)N2Cc3ccc(c(c3)C(=O)N[C@@H]4CCN(C4)CC5CC5)F
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)NC(=O)N2Cc3ccc(c(c3)C(=O)NC4CCN(C4)CC5CC5)F
Chemical Database Mapping
Database Reference ID
PubChem 124037116
ZINC ZINC000584905184
Feedback Form
Name
Email
Institute
Feedback