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

C18H18N4O3 — CID 163129546

IUPACN-[(6aR,8R)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)N[C@@H]1C[C@@H]2C(=O)Nc3ccccc3C(=O)N2C1
InChIInChI=1S/C18H18N4O3/c1-21-8-4-7-14(21)16(23)19-11-9-15-17(24)20-13-6-3-2-5-12(13)18(25)22(15)10-11/h2-8,11,15H,9-10H2,1H3,(H,19,23)(H,20,24)/t11-,15-/m1/s1
InChIKeyFPMZNRSGAUMJFL-IAQYHMDHSA-N
MW338.37 g/mol
LogP0.99
Rot. Bonds2

About 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

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 (PubChem CID 163129546) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(6aR,8R)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide
PubChem CID163129546
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-[(6aR,8R)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)N[C@@H]1C[C@@H]2C(=O)Nc3ccccc3C(=O)N2C1
InChIInChI=1S/C18H18N4O3/c1-21-8-4-7-14(21)16(23)19-11-9-15-17(24)20-13-6-3-2-5-12(13)18(25)22(15)10-11/h2-8,11,15H,9-10H2,1H3,(H,19,23)(H,20,24)/t11-,15-/m1/s1
InChIKeyFPMZNRSGAUMJFL-IAQYHMDHSA-N
XLogP0.99
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-1-methylpyrrole-2-carboxamide
CID 3864330
N-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide
CID 7128131
N-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-1-methylpyrrole-2-carboxamide
CID 3715641
5-[(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 85006390
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-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-1-methylpyrrole-2-carboxamide
CID 3334015
N-[(6aS,8S)-6,11-dioxo-2-phenyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 11941588
2-[[2-(furan-2-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]carbamoyl]benzoic acid
CID 3754489
(6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 24697904
N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-4-(trifluoromethyl)benzamide
CID 3686367
N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3744024
N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide
CID 73148882

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cccc1C(=O)N[C@@H]1C[C@@H]2C(=O)Nc3ccccc3C(=O)N2C1.
What is the InChIKey of 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?
The InChIKey is FPMZNRSGAUMJFL-IAQYHMDHSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-21-8-4-7-14(21)16(23)19-11-9-15-17(24)20-13-6-3-2-5-12(13)18(25)22(15)10-11/h2-8,11,15H,9-10H2,1H3,(H,19,23)(H,20,24)/t11-,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 338.37 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163129546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).