(2S)-N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide

C25H21N5O6 — CID 69438204

IUPAC(2S)-N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(NC(=O)[C@@H]4CCC(=O)N4)cc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H21N5O6/c1-36-22-11-14(3-8-21(22)30(34)35)13-2-5-16-19(10-13)27-17-6-4-15(12-20(17)29-24(16)32)26-25(33)18-7-9-23(31)28-18/h2-6,8,10-12,18,27H,7,9H2,1H3,(H,26,33)(H,28,31)(H,29,32)/t18-/m0/s1
InChIKeyDXIFUINZSDBKJN-SFHVURJKSA-N
MW487.47 g/mol
LogP3.80
Rot. Bonds5

About (2S)-N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 69438204) has the molecular formula C25H21N5O6 and a molecular weight of 487.47 g/mol. Its IUPAC name is (2S)-N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID69438204
Molecular FormulaC25H21N5O6
Molecular Weight487.47 g/mol
Exact Mass487.15
IUPAC Name(2S)-N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(NC(=O)[C@@H]4CCC(=O)N4)cc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H21N5O6/c1-36-22-11-14(3-8-21(22)30(34)35)13-2-5-16-19(10-13)27-17-6-4-15(12-20(17)29-24(16)32)26-25(33)18-7-9-23(31)28-18/h2-6,8,10-12,18,27H,7,9H2,1H3,(H,26,33)(H,28,31)(H,29,32)/t18-/m0/s1
InChIKeyDXIFUINZSDBKJN-SFHVURJKSA-N
XLogP3.80
TPSA151.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]methanesulfonamide
CID 10479114
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide
CID 69218732
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 69216381
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide
CID 69216958
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide
CID 154074088
9-(3-methoxy-4-nitrophenyl)-3-(2-oxopropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69218447
3-hydroxy-2-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69219714
2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 69228132
2-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69219496
2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 10029498
9-(3-methoxy-4-nitrophenyl)-3-(morpholin-4-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69218861
2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 69218894

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide (CID 69438204) is (2S)-N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide is COc1cc(-c2ccc3c(c2)Nc2ccc(NC(=O)[C@@H]4CCC(=O)N4)cc2NC3=O)ccc1[N+](=O)[O-].
What is the InChIKey of (2S)-N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is DXIFUINZSDBKJN-SFHVURJKSA-N. The full InChI is InChI=1S/C25H21N5O6/c1-36-22-11-14(3-8-21(22)30(34)35)13-2-5-16-19(10-13)27-17-6-4-15(12-20(17)29-24(16)32)26-25(33)18-7-9-23(31)28-18/h2-6,8,10-12,18,27H,7,9H2,1H3,(H,26,33)(H,28,31)(H,29,32)/t18-/m0/s1.
What are the key properties of (2S)-N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 487.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 69438204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).