N-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide

C20H18ClN3O4 — CID 162805183

IUPACN-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2C[C@@H]3C(=O)Nc4cc(Cl)ccc4C(=O)N3C2)cc1
InChIInChI=1S/C20H18ClN3O4/c1-28-14-5-2-11(3-6-14)18(25)22-13-9-17-19(26)23-16-8-12(21)4-7-15(16)20(27)24(17)10-13/h2-8,13,17H,9-10H2,1H3,(H,22,25)(H,23,26)/t13-,17-/m1/s1
InChIKeyCXLGKUSVERZAEX-CXAGYDPISA-N
MW399.83 g/mol
LogP2.31
Rot. Bonds3

About N-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide

N-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide (PubChem CID 162805183) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is N-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide
PubChem CID162805183
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC NameN-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2C[C@@H]3C(=O)Nc4cc(Cl)ccc4C(=O)N3C2)cc1
InChIInChI=1S/C20H18ClN3O4/c1-28-14-5-2-11(3-6-14)18(25)22-13-9-17-19(26)23-16-8-12(21)4-7-15(16)20(27)24(17)10-13/h2-8,13,17H,9-10H2,1H3,(H,22,25)(H,23,26)/t13-,17-/m1/s1
InChIKeyCXLGKUSVERZAEX-CXAGYDPISA-N
XLogP2.31
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56853680
N-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide
CID 163174984
N-[(6aS,8R)-3-chloro-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-(methylamino)acetamide
CID 163142557
N-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide
CID 40781694
N-[(6aS,8S)-6,12-dioxo-2-[3-(trifluoromethyl)phenyl]-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide
CID 7134888
[2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium
CID 9421159
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 56858734
N-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 56860270
N-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 9422052
N-[(6aS,8S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzamide
CID 11942804
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56855758
N-[(6aR,8R)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide
CID 163129546

Frequently Asked Questions

What is the IUPAC name of N-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide?
The IUPAC name of N-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide (CID 162805183) is N-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H]2C[C@@H]3C(=O)Nc4cc(Cl)ccc4C(=O)N3C2)cc1.
What is the InChIKey of N-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide?
The InChIKey is CXLGKUSVERZAEX-CXAGYDPISA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-28-14-5-2-11(3-6-14)18(25)22-13-9-17-19(26)23-16-8-12(21)4-7-15(16)20(27)24(17)10-13/h2-8,13,17H,9-10H2,1H3,(H,22,25)(H,23,26)/t13-,17-/m1/s1.
What are the key properties of N-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide?
N-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide has a molecular weight of 399.83 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide is sourced from PubChem (CID 162805183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).