N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide

C32H36N4O2 — CID 69407337

IUPACN-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C32H36N4O2/c1-23(2)21-30(37)33-26-17-19-27(20-18-26)36-29-16-10-9-15-28(29)31(25-13-7-4-8-14-25)34-35(32(36)38)22-24-11-5-3-6-12-24/h3,5-6,9-12,15-20,23,25H,4,7-8,13-14,21-22H2,1-2H3,(H,33,37)
InChIKeyWNSIFCKGRWAJHM-UHFFFAOYSA-N
MW508.67 g/mol
LogP7.73
Rot. Bonds7

About N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide

N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide (PubChem CID 69407337) has the molecular formula C32H36N4O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide
PubChem CID69407337
Molecular FormulaC32H36N4O2
Molecular Weight508.67 g/mol
Exact Mass508.28
IUPAC NameN-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C32H36N4O2/c1-23(2)21-30(37)33-26-17-19-27(20-18-26)36-29-16-10-9-15-28(29)31(25-13-7-4-8-14-25)34-35(32(36)38)22-24-11-5-3-6-12-24/h3,5-6,9-12,15-20,23,25H,4,7-8,13-14,21-22H2,1-2H3,(H,33,37)
InChIKeyWNSIFCKGRWAJHM-UHFFFAOYSA-N
XLogP7.73
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide (CID 69407337) is N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1.
What is the InChIKey of N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide?
The InChIKey is WNSIFCKGRWAJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2/c1-23(2)21-30(37)33-26-17-19-27(20-18-26)36-29-16-10-9-15-28(29)31(25-13-7-4-8-14-25)34-35(32(36)38)22-24-11-5-3-6-12-24/h3,5-6,9-12,15-20,23,25H,4,7-8,13-14,21-22H2,1-2H3,(H,33,37).
What are the key properties of N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide?
N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide has a molecular weight of 508.67 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 69407337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).