(6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C24H21N3O5S — CID 1319478

IUPAC(6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C24H21N3O5S/c1-32-20-12-14(10-18(24(20)29)27(30)31)23-22-17(25-15-5-2-3-6-16(15)26-23)9-13(11-19(22)28)21-7-4-8-33-21/h2-8,10,12-13,23,25-26,29H,9,11H2,1H3/t13-,23+/m0/s1
InChIKeyAIMNKVMKKRXZCZ-ZAMGYDSWSA-N
MW463.52 g/mol
LogP5.35
Rot. Bonds4

About (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1319478) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1319478
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name(6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C24H21N3O5S/c1-32-20-12-14(10-18(24(20)29)27(30)31)23-22-17(25-15-5-2-3-6-16(15)26-23)9-13(11-19(22)28)21-7-4-8-33-21/h2-8,10,12-13,23,25-26,29H,9,11H2,1H3/t13-,23+/m0/s1
InChIKeyAIMNKVMKKRXZCZ-ZAMGYDSWSA-N
XLogP5.35
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1319474
(6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 27125207
(6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264481
(4S,7R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 28689437
(6R,9R)-6-(3,4-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140494
6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063334
2-methoxyethyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 29055864
2-methoxyethyl (4S,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 29055862
benzyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 92905996
(6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1239739
(6S,9R)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913418
(6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94854842

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1319478) is (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O.
What is the InChIKey of (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is AIMNKVMKKRXZCZ-ZAMGYDSWSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-32-20-12-14(10-18(24(20)29)27(30)31)23-22-17(25-15-5-2-3-6-16(15)26-23)9-13(11-19(22)28)21-7-4-8-33-21/h2-8,10,12-13,23,25-26,29H,9,11H2,1H3/t13-,23+/m0/s1.
What are the key properties of (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 463.52 g/mol, XLogP of 5.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1319478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).