ISDA: 29ZY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IMR

IUPAC Name: (9R)-12-[4-(dimethylamino)phenyl]-5-methyl-9-oxidanyl-4-thia-2,12-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5-trien-8-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1c2ccsc2N=C2C1CCN2c1ccccc1

InChI: InChI=1S/C15H12N2OS/c18-13-11-6-8-17(10-4-2-1-3-5-10)14(11)16-15-12(13)7-9-19-15/h1-5,7,9,11H,6,8H2/t11-/m1/s1

InChI Key: NWJGNOGPYXKMLA-LLVKDONJSA-N

Physiochemical Descriptor:

Formula: C18 H19 N3 O2 S

Molecular weight: 341.427

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(9~{R})-12-[4-(dimethylamino)phenyl]-5-methyl-9-oxidanyl-4-thia-2,12-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5-trien-8-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H19N3O2S/c1-11-10-14-15(22)18(23)8-9-21(17(18)19-16(14)24-11)13-6-4-12(5-7-13)20(2)3/h4-7,10,23H,8-9H2,1-3H3/t18-/m0/s1
InChIKey	InChI	1.06	UYMINPUMBJLDGI-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc(cc1)N2CC[C@]3(O)C(=O)c4cc(C)sc4N=C23
SMILES	CACTVS	3.385	CN(C)c1ccc(cc1)N2CC[C]3(O)C(=O)c4cc(C)sc4N=C23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc2c(s1)N=C3[C@@](C2=O)(CCN3c4ccc(cc4)N(C)C)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2c(s1)N=C3C(C2=O)(CCN3c4ccc(cc4)N(C)C)O