(5S)-11-methyl-N-(3-nitrophenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide

C22H19N3O3 — CID 40527082

IUPAC(5S)-11-methyl-N-(3-nitrophenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
SMILESCN1c2ccccc2C[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C22H19N3O3/c1-24-20-11-4-2-7-15(20)13-19(18-10-3-5-12-21(18)24)22(26)23-16-8-6-9-17(14-16)25(27)28/h2-12,14,19H,13H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyZEFTXDHGNFMVNB-IBGZPJMESA-N
MW373.41 g/mol
LogP4.64
Rot. Bonds3

About (5S)-11-methyl-N-(3-nitrophenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide

(5S)-11-methyl-N-(3-nitrophenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide (PubChem CID 40527082) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is (5S)-11-methyl-N-(3-nitrophenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide.

Molecular Properties

Compound Name(5S)-11-methyl-N-(3-nitrophenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
PubChem CID40527082
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name(5S)-11-methyl-N-(3-nitrophenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
SMILESCN1c2ccccc2C[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C22H19N3O3/c1-24-20-11-4-2-7-15(20)13-19(18-10-3-5-12-21(18)24)22(26)23-16-8-6-9-17(14-16)25(27)28/h2-12,14,19H,13H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyZEFTXDHGNFMVNB-IBGZPJMESA-N
XLogP4.64
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-N-(4-chlorophenyl)-11-methyl-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
CID 40527090
N-(3-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide
CID 75158870
(15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 6990180
(1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7310023
3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744774
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514
2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8724831
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
2-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47007269
4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 31771873
4-anilino-2-methyl-N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 3748000
4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide
CID 51105881

Frequently Asked Questions

What is the IUPAC name of (5S)-11-methyl-N-(3-nitrophenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide?
The IUPAC name of (5S)-11-methyl-N-(3-nitrophenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide (CID 40527082) is (5S)-11-methyl-N-(3-nitrophenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide.
What is the SMILES notation for (5S)-11-methyl-N-(3-nitrophenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide?
The canonical SMILES for (5S)-11-methyl-N-(3-nitrophenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide is CN1c2ccccc2C[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of (5S)-11-methyl-N-(3-nitrophenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide?
The InChIKey is ZEFTXDHGNFMVNB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19N3O3/c1-24-20-11-4-2-7-15(20)13-19(18-10-3-5-12-21(18)24)22(26)23-16-8-6-9-17(14-16)25(27)28/h2-12,14,19H,13H2,1H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (5S)-11-methyl-N-(3-nitrophenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide?
(5S)-11-methyl-N-(3-nitrophenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide has a molecular weight of 373.41 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-11-methyl-N-(3-nitrophenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide is sourced from PubChem (CID 40527082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).