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

C28H29N3O3 — CID 41090232

IUPAC2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@H]2c1ccccc1
InChIInChI=1S/C28H29N3O3/c1-28(2)15-22-26(24(32)16-28)27(19-9-4-3-5-10-19)31(23-13-7-6-12-21(23)30-22)18-25(33)29-17-20-11-8-14-34-20/h3-14,27,30H,15-18H2,1-2H3,(H,29,33)/t27-/m0/s1
InChIKeyPTYVVVLPLIEFCF-MHZLTWQESA-N
MW455.56 g/mol
LogP5.21
Rot. Bonds5

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

2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 41090232) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID41090232
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@H]2c1ccccc1
InChIInChI=1S/C28H29N3O3/c1-28(2)15-22-26(24(32)16-28)27(19-9-4-3-5-10-19)31(23-13-7-6-12-21(23)30-22)18-25(33)29-17-20-11-8-14-34-20/h3-14,27,30H,15-18H2,1-2H3,(H,29,33)/t27-/m0/s1
InChIKeyPTYVVVLPLIEFCF-MHZLTWQESA-N
XLogP5.21
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 19056130
2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 19055769
(6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732850
2-[6-(2,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 19055949
(6S)-6-(furan-2-yl)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732912
N-benzyl-2-[(6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 26182001
2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide
CID 19055061
N-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19055100
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
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-[(4-methoxyphenyl)methyl]acetamide
CID 41090366
N-[2-(4-chlorophenyl)ethyl]-2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
CID 19055050

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide (CID 41090232) is 2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@H]2c1ccccc1.
What is the InChIKey of 2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is PTYVVVLPLIEFCF-MHZLTWQESA-N. The full InChI is InChI=1S/C28H29N3O3/c1-28(2)15-22-26(24(32)16-28)27(19-9-4-3-5-10-19)31(23-13-7-6-12-21(23)30-22)18-25(33)29-17-20-11-8-14-34-20/h3-14,27,30H,15-18H2,1-2H3,(H,29,33)/t27-/m0/s1.
What are the key properties of 2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide?
2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 455.56 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 41090232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).