ISDA: 5WRZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 7U3

IUPAC Name: 7-fluoranyl-4-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-phthalazin-1-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]nc(OC[C@@H]2CCNC2)c2ccccc12

InChI: InChI=1S/C13H15N3O2/c17-12-10-3-1-2-4-11(10)13(16-15-12)18-8-9-5-6-14-7-9/h1-4,9,14H,5-8H2,(H,15,17)/t9-/m1/s1

InChI Key: BKZRQMMPJPLJBW-SECBINFHSA-N

Physiochemical Descriptor:

Formula: C13 H14 F N3 O2

Molecular weight: 263.268

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	7-fluoranyl-4-[[(3~{R})-pyrrolidin-3-yl]methoxy]-2~{H}-phthalazin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C13H14FN3O2/c14-9-1-2-10-11(5-9)12(18)16-17-13(10)19-7-8-3-4-15-6-8/h1-2,5,8,15H,3-4,6-7H2,(H,16,18)/t8-/m1/s1
InChIKey	InChI	1.03	PARCVGQDXZYJOY-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc2C(=NNC(=O)c2c1)OC[C@@H]3CCNC3
SMILES	CACTVS	3.385	Fc1ccc2C(=NNC(=O)c2c1)OC[CH]3CCNC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc2c(cc1F)C(=O)NN=C2OC[C@@H]3CCNC3
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(cc1F)C(=O)NN=C2OCC3CCNC3

Chemical Database Mapping

Database	Reference ID
PubChem	124037117
ZINC	ZINC000584905426