4-[4-[5-cyclohexyl-8-methyl-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]butanenitrile

C30H36N4O2 — CID 69414516

IUPAC4-[4-[5-cyclohexyl-8-methyl-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]butanenitrile
SMILESCc1ccc2c(c1)N(c1ccc(CCCC#N)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1
InChIInChI=1S/C30H36N4O2/c1-22-10-15-27-28(21-22)33(25-13-11-23(12-14-25)7-5-6-18-31)30(35)34(26-16-19-36-20-17-26)32-29(27)24-8-3-2-4-9-24/h10-15,21,24,26H,2-9,16-17,19-20H2,1H3
InChIKeyPRLUIAFSFNGCBU-UHFFFAOYSA-N
MW484.64 g/mol
LogP6.88
Rot. Bonds6

About 4-[4-[5-cyclohexyl-8-methyl-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]butanenitrile

4-[4-[5-cyclohexyl-8-methyl-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]butanenitrile (PubChem CID 69414516) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 4-[4-[5-cyclohexyl-8-methyl-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]butanenitrile.

Molecular Properties

Compound Name4-[4-[5-cyclohexyl-8-methyl-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]butanenitrile
PubChem CID69414516
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name4-[4-[5-cyclohexyl-8-methyl-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]butanenitrile
SMILESCc1ccc2c(c1)N(c1ccc(CCCC#N)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1
InChIInChI=1S/C30H36N4O2/c1-22-10-15-27-28(21-22)33(25-13-11-23(12-14-25)7-5-6-18-31)30(35)34(26-16-19-36-20-17-26)32-29(27)24-8-3-2-4-9-24/h10-15,21,24,26H,2-9,16-17,19-20H2,1H3
InChIKeyPRLUIAFSFNGCBU-UHFFFAOYSA-N
XLogP6.88
TPSA68.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
CID 69415241
5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(propan-2-ylamino)propylamino]phenyl]-1,3,4-benzotriazepin-2-one
CID 16750145
5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(5-trityl-1H-imidazol-2-yl)propoxy]phenyl]-1,3,4-benzotriazepin-2-one
CID 90766629
1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
CID 69425066
5-cyclohexyl-1-[4-[1-(1H-imidazol-2-ylmethoxy)-2,2,2-triphenylethyl]phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
CID 69405223
N-[4-(3-cyclodecyl-5-cyclohexyl-8-methyl-2-oxo-1,3,4-benzotriazepin-1-yl)phenyl]-3-methylbutanamide
CID 71206314
4-[8-chloro-5-cyclohexyl-7-methoxy-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]benzaldehyde
CID 87825186
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one
CID 91499851
5-cyclohexyl-8-methyl-3-(oxan-2-yl)-1-[4-(1H-pyrazol-5-ylmethylamino)phenyl]-1,3,4-benzotriazepin-2-one
CID 91501936
4-[5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-phenylpiperidine-1-carboxamide
CID 69404526
3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
CID 23625631
5-cyclohexyl-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one
CID 23624679

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-cyclohexyl-8-methyl-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]butanenitrile?
The IUPAC name of 4-[4-[5-cyclohexyl-8-methyl-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]butanenitrile (CID 69414516) is 4-[4-[5-cyclohexyl-8-methyl-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]butanenitrile.
What is the SMILES notation for 4-[4-[5-cyclohexyl-8-methyl-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]butanenitrile?
The canonical SMILES for 4-[4-[5-cyclohexyl-8-methyl-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]butanenitrile is Cc1ccc2c(c1)N(c1ccc(CCCC#N)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1.
What is the InChIKey of 4-[4-[5-cyclohexyl-8-methyl-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]butanenitrile?
The InChIKey is PRLUIAFSFNGCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-22-10-15-27-28(21-22)33(25-13-11-23(12-14-25)7-5-6-18-31)30(35)34(26-16-19-36-20-17-26)32-29(27)24-8-3-2-4-9-24/h10-15,21,24,26H,2-9,16-17,19-20H2,1H3.
What are the key properties of 4-[4-[5-cyclohexyl-8-methyl-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]butanenitrile?
4-[4-[5-cyclohexyl-8-methyl-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]butanenitrile has a molecular weight of 484.64 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-cyclohexyl-8-methyl-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]butanenitrile is sourced from PubChem (CID 69414516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).