1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one

C26H32N4O3 — CID 69425066

IUPAC1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
SMILESCOc1ccc2c(c1)N(c1ccc(N)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1
InChIInChI=1S/C26H32N4O3/c1-32-22-11-12-23-24(17-22)29(20-9-7-19(27)8-10-20)26(31)30(21-13-15-33-16-14-21)28-25(23)18-5-3-2-4-6-18/h7-12,17-18,21H,2-6,13-16,27H2,1H3
InChIKeyKMDSOJSHUVJMIU-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.31
Rot. Bonds4

About 1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one

1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one (PubChem CID 69425066) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
PubChem CID69425066
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
SMILESCOc1ccc2c(c1)N(c1ccc(N)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1
InChIInChI=1S/C26H32N4O3/c1-32-22-11-12-23-24(17-22)29(20-9-7-19(27)8-10-20)26(31)30(21-13-15-33-16-14-21)28-25(23)18-5-3-2-4-6-18/h7-12,17-18,21H,2-6,13-16,27H2,1H3
InChIKeyKMDSOJSHUVJMIU-UHFFFAOYSA-N
XLogP5.31
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[8-chloro-5-cyclohexyl-7-methoxy-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]benzaldehyde
CID 87825186
1-(4-aminophenyl)-5-cyclohexyl-3-[5-(4-methoxyphenyl)-3,3-dimethylcyclohexyl]-1,3,4-benzotriazepin-2-one
CID 69403684
5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(propan-2-ylamino)propylamino]phenyl]-1,3,4-benzotriazepin-2-one
CID 16750145
4-[4-[5-cyclohexyl-8-methyl-3-(oxan-4-yl)-2-oxo-1,3,4-benzotriazepin-1-yl]phenyl]butanenitrile
CID 69414516
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-(2-aminoethylamino)phenyl]-5-cyclohexyl-8-methoxy-3,3-dimethyl-1,4-benzodiazepin-2-one
CID 155536860
2-amino-N-[4-[5-cyclohexyl-7,8-dimethoxy-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide
CID 69406027
5-cyclohexyl-8-methyl-3-(oxan-2-yl)-1-[4-(1H-pyrazol-5-ylmethylamino)phenyl]-1,3,4-benzotriazepin-2-one
CID 91501936
1-(5-aminopyrimidin-2-yl)-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one
CID 69417420
1-cyclohexyl-6-methoxy-3,4-dihydroisoquinoline
CID 18172454
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
1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one
CID 69408036

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one?
The IUPAC name of 1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one (CID 69425066) is 1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one is COc1ccc2c(c1)N(c1ccc(N)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1.
What is the InChIKey of 1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one?
The InChIKey is KMDSOJSHUVJMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-32-22-11-12-23-24(17-22)29(20-9-7-19(27)8-10-20)26(31)30(21-13-15-33-16-14-21)28-25(23)18-5-3-2-4-6-18/h7-12,17-18,21H,2-6,13-16,27H2,1H3.
What are the key properties of 1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one?
1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one has a molecular weight of 448.57 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 69425066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).