N-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

C29H31N3O3 — CID 28914157

IUPACN-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESCc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)cc1C
InChIInChI=1S/C29H31N3O3/c1-18-11-12-20(14-19(18)2)30-26(34)17-32-23-9-6-5-8-21(23)31-22-15-29(3,4)16-24(33)27(22)28(32)25-10-7-13-35-25/h5-14,28,31H,15-17H2,1-4H3,(H,30,34)/t28-/m0/s1
InChIKeyCKEUMNCKFKSBTB-NDEPHWFRSA-N
MW469.59 g/mol
LogP6.15
Rot. Bonds4

About N-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

N-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (PubChem CID 28914157) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
PubChem CID28914157
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC NameN-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESCc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)cc1C
InChIInChI=1S/C29H31N3O3/c1-18-11-12-20(14-19(18)2)30-26(34)17-32-23-9-6-5-8-21(23)31-22-15-29(3,4)16-24(33)27(22)28(32)25-10-7-13-35-25/h5-14,28,31H,15-17H2,1-4H3,(H,30,34)/t28-/m0/s1
InChIKeyCKEUMNCKFKSBTB-NDEPHWFRSA-N
XLogP6.15
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide with MolForge

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Related Compounds

2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide
CID 17171527
(6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732901
N-(2-chlorophenyl)-2-[(6S)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 41090370
N-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 41090369
2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide
CID 26182010
2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 28990613
2-[(6S)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26182006
ethyl 2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
CID 7709988
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19056491
2-[(6S)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 41090366
N-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92719636
2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 19056494

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (CID 28914157) is N-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The InChIKey is CKEUMNCKFKSBTB-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-18-11-12-20(14-19(18)2)30-26(34)17-32-23-9-6-5-8-21(23)31-22-15-29(3,4)16-24(33)27(22)28(32)25-10-7-13-35-25/h5-14,28,31H,15-17H2,1-4H3,(H,30,34)/t28-/m0/s1.
What are the key properties of N-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
N-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide has a molecular weight of 469.59 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is sourced from PubChem (CID 28914157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).