(4-nitrophenyl) 2-[(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate

C30H29N3O6 — CID 98062576

IUPAC(4-nitrophenyl) 2-[(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
SMILESCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C30H29N3O6/c1-30(2)16-24-28(26(34)17-30)29(19-8-12-21(38-3)13-9-19)32(25-7-5-4-6-23(25)31-24)18-27(35)39-22-14-10-20(11-15-22)33(36)37/h4-15,29,31H,16-18H2,1-3H3/t29-/m1/s1
InChIKeyIYGLPSNBQAVEGX-GDLZYMKVSA-N
MW527.58 g/mol
LogP5.83
Rot. Bonds6

About (4-nitrophenyl) 2-[(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate

(4-nitrophenyl) 2-[(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate (PubChem CID 98062576) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is (4-nitrophenyl) 2-[(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-[(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
PubChem CID98062576
Molecular FormulaC30H29N3O6
Molecular Weight527.58 g/mol
Exact Mass527.21
IUPAC Name(4-nitrophenyl) 2-[(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
SMILESCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C30H29N3O6/c1-30(2)16-24-28(26(34)17-30)29(19-8-12-21(38-3)13-9-19)32(25-7-5-4-6-23(25)31-24)18-27(35)39-22-14-10-20(11-15-22)33(36)37/h4-15,29,31H,16-18H2,1-3H3/t29-/m1/s1
InChIKeyIYGLPSNBQAVEGX-GDLZYMKVSA-N
XLogP5.83
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) 2-[(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate with MolForge

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Related Compounds

phenyl 2-[(6R)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
CID 41090133
phenyl 2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
CID 41090082
2-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 19056127
5-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857137
5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055862
(6R)-5-benzoyl-6-(4-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019631
6-(4-methoxyphenyl)-9,9-dimethyl-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055255
2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 19056938
[4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 7710701
(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-N-propyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92733202
2-[(6S)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 41090295
2-[(6S)-6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 41090265

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-[(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?
The IUPAC name of (4-nitrophenyl) 2-[(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate (CID 98062576) is (4-nitrophenyl) 2-[(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate.
What is the SMILES notation for (4-nitrophenyl) 2-[(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?
The canonical SMILES for (4-nitrophenyl) 2-[(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate is COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl) 2-[(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?
The InChIKey is IYGLPSNBQAVEGX-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H29N3O6/c1-30(2)16-24-28(26(34)17-30)29(19-8-12-21(38-3)13-9-19)32(25-7-5-4-6-23(25)31-24)18-27(35)39-22-14-10-20(11-15-22)33(36)37/h4-15,29,31H,16-18H2,1-3H3/t29-/m1/s1.
What are the key properties of (4-nitrophenyl) 2-[(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?
(4-nitrophenyl) 2-[(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate has a molecular weight of 527.58 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-[(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate is sourced from PubChem (CID 98062576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).