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

C24H19N3O6 — CID 3754489

IUPAC2-[[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
SMILESO=C(O)c1ccccc1C(=O)NC1CC2C(=O)Nc3ccc(-c4ccco4)cc3C(=O)N2C1
InChIInChI=1S/C24H19N3O6/c28-21(15-4-1-2-5-16(15)24(31)32)25-14-11-19-22(29)26-18-8-7-13(20-6-3-9-33-20)10-17(18)23(30)27(19)12-14/h1-10,14,19H,11-12H2,(H,25,28)(H,26,29)(H,31,32)
InChIKeySUMJRVYDMBQITQ-UHFFFAOYSA-N
MW445.43 g/mol
LogP2.61
Rot. Bonds4

About 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

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 (PubChem CID 3754489) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID3754489
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC Name2-[[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
SMILESO=C(O)c1ccccc1C(=O)NC1CC2C(=O)Nc3ccc(-c4ccco4)cc3C(=O)N2C1
InChIInChI=1S/C24H19N3O6/c28-21(15-4-1-2-5-16(15)24(31)32)25-14-11-19-22(29)26-18-8-7-13(20-6-3-9-33-20)10-17(18)23(30)27(19)12-14/h1-10,14,19H,11-12H2,(H,25,28)(H,26,29)(H,31,32)
InChIKeySUMJRVYDMBQITQ-UHFFFAOYSA-N
XLogP2.61
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 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-[(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-amino-4-(furan-2-yl)-N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]benzamide
CID 5020360
N-[2-(furan-2-yl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(trifluoromethyl)benzamide
CID 3288986
N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 11865863
2-(furan-2-yl)-8-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 3744126
N-[2-(furan-2-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-sulfonamide
CID 3871501
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-[2-(2-fluorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 73149198
N-[(6aS,8S)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 26763486
(4aS)-3-(furan-2-carbonyl)-9-(furan-2-yl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884280
2-[(4aR)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide
CID 25391052
8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 3749877

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccccc1C(=O)NC1CC2C(=O)Nc3ccc(-c4ccco4)cc3C(=O)N2C1.
What is the InChIKey of 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?
The InChIKey is SUMJRVYDMBQITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6/c28-21(15-4-1-2-5-16(15)24(31)32)25-14-11-19-22(29)26-18-8-7-13(20-6-3-9-33-20)10-17(18)23(30)27(19)12-14/h1-10,14,19H,11-12H2,(H,25,28)(H,26,29)(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 445.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3754489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).