(5S,7S)-N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide

C34H36N2O2 — CID 98132810

IUPAC(5S,7S)-N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCC(=O)N1c2ccccc2CCc2ccc(NC(=O)C34C[C@H]5C[C@H](C3)CC(c3ccc(C)cc3)(C5)C4)cc21
InChIInChI=1S/C34H36N2O2/c1-22-7-12-28(13-8-22)33-17-24-15-25(18-33)20-34(19-24,21-33)32(38)35-29-14-11-27-10-9-26-5-3-4-6-30(26)36(23(2)37)31(27)16-29/h3-8,11-14,16,24-25H,9-10,15,17-21H2,1-2H3,(H,35,38)/t24-,25-,33?,34?/m0/s1
InChIKeyBWKWGNRNRLKSEI-NEENGNCSSA-N
MW504.67 g/mol
LogP7.25
Rot. Bonds3

About (5S,7S)-N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide

(5S,7S)-N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide (PubChem CID 98132810) has the molecular formula C34H36N2O2 and a molecular weight of 504.67 g/mol. Its IUPAC name is (5S,7S)-N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
PubChem CID98132810
Molecular FormulaC34H36N2O2
Molecular Weight504.67 g/mol
Exact Mass504.28
IUPAC Name(5S,7S)-N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCC(=O)N1c2ccccc2CCc2ccc(NC(=O)C34C[C@H]5C[C@H](C3)CC(c3ccc(C)cc3)(C5)C4)cc21
InChIInChI=1S/C34H36N2O2/c1-22-7-12-28(13-8-22)33-17-24-15-25(18-33)20-34(19-24,21-33)32(38)35-29-14-11-27-10-9-26-5-3-4-6-30(26)36(23(2)37)31(27)16-29/h3-8,11-14,16,24-25H,9-10,15,17-21H2,1-2H3,(H,35,38)/t24-,25-,33?,34?/m0/s1
InChIKeyBWKWGNRNRLKSEI-NEENGNCSSA-N
XLogP7.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7S)-N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide (CID 98132810) is (5S,7S)-N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide is CC(=O)N1c2ccccc2CCc2ccc(NC(=O)C34C[C@H]5C[C@H](C3)CC(c3ccc(C)cc3)(C5)C4)cc21.
What is the InChIKey of (5S,7S)-N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The InChIKey is BWKWGNRNRLKSEI-NEENGNCSSA-N. The full InChI is InChI=1S/C34H36N2O2/c1-22-7-12-28(13-8-22)33-17-24-15-25(18-33)20-34(19-24,21-33)32(38)35-29-14-11-27-10-9-26-5-3-4-6-30(26)36(23(2)37)31(27)16-29/h3-8,11-14,16,24-25H,9-10,15,17-21H2,1-2H3,(H,35,38)/t24-,25-,33?,34?/m0/s1.
What are the key properties of (5S,7S)-N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide?
(5S,7S)-N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide has a molecular weight of 504.67 g/mol, XLogP of 7.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 98132810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).