3-[(2-chloro-6-phenylphenyl)methyl]-5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,3,4-benzotriazepin-2-one

C36H35ClN6O — CID 69405231

IUPAC3-[(2-chloro-6-phenylphenyl)methyl]-5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,3,4-benzotriazepin-2-one
SMILESO=C1N(Cc2c(Cl)cccc2-c2ccccc2)N=C(C2CCCCC2)c2ccccc2N1c1ccc(NC2=NCCN2)cc1
InChIInChI=1S/C36H35ClN6O/c37-32-16-9-15-29(25-10-3-1-4-11-25)31(32)24-42-36(44)43(28-20-18-27(19-21-28)40-35-38-22-23-39-35)33-17-8-7-14-30(33)34(41-42)26-12-5-2-6-13-26/h1,3-4,7-11,14-21,26H,2,5-6,12-13,22-24H2,(H2,38,39,40)
InChIKeyAEKSBWIGUNUTGR-UHFFFAOYSA-N
MW603.17 g/mol
LogP8.44
Rot. Bonds6

About 3-[(2-chloro-6-phenylphenyl)methyl]-5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,3,4-benzotriazepin-2-one

3-[(2-chloro-6-phenylphenyl)methyl]-5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,3,4-benzotriazepin-2-one (PubChem CID 69405231) has the molecular formula C36H35ClN6O and a molecular weight of 603.17 g/mol. Its IUPAC name is 3-[(2-chloro-6-phenylphenyl)methyl]-5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name3-[(2-chloro-6-phenylphenyl)methyl]-5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,3,4-benzotriazepin-2-one
PubChem CID69405231
Molecular FormulaC36H35ClN6O
Molecular Weight603.17 g/mol
Exact Mass602.26
IUPAC Name3-[(2-chloro-6-phenylphenyl)methyl]-5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,3,4-benzotriazepin-2-one
SMILESO=C1N(Cc2c(Cl)cccc2-c2ccccc2)N=C(C2CCCCC2)c2ccccc2N1c1ccc(NC2=NCCN2)cc1
InChIInChI=1S/C36H35ClN6O/c37-32-16-9-15-29(25-10-3-1-4-11-25)31(32)24-42-36(44)43(28-20-18-27(19-21-28)40-35-38-22-23-39-35)33-17-8-7-14-30(33)34(41-42)26-12-5-2-6-13-26/h1,3-4,7-11,14-21,26H,2,5-6,12-13,22-24H2,(H2,38,39,40)
InChIKeyAEKSBWIGUNUTGR-UHFFFAOYSA-N
XLogP8.44
TPSA72.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.17
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2-chloro-6-phenylphenyl)methyl]-5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,3,4-benzotriazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-phenylphenyl)methyl]-5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,3,4-benzotriazepin-2-one?
The IUPAC name of 3-[(2-chloro-6-phenylphenyl)methyl]-5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,3,4-benzotriazepin-2-one (CID 69405231) is 3-[(2-chloro-6-phenylphenyl)methyl]-5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 3-[(2-chloro-6-phenylphenyl)methyl]-5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 3-[(2-chloro-6-phenylphenyl)methyl]-5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,3,4-benzotriazepin-2-one is O=C1N(Cc2c(Cl)cccc2-c2ccccc2)N=C(C2CCCCC2)c2ccccc2N1c1ccc(NC2=NCCN2)cc1.
What is the InChIKey of 3-[(2-chloro-6-phenylphenyl)methyl]-5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,3,4-benzotriazepin-2-one?
The InChIKey is AEKSBWIGUNUTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN6O/c37-32-16-9-15-29(25-10-3-1-4-11-25)31(32)24-42-36(44)43(28-20-18-27(19-21-28)40-35-38-22-23-39-35)33-17-8-7-14-30(33)34(41-42)26-12-5-2-6-13-26/h1,3-4,7-11,14-21,26H,2,5-6,12-13,22-24H2,(H2,38,39,40).
What are the key properties of 3-[(2-chloro-6-phenylphenyl)methyl]-5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,3,4-benzotriazepin-2-one?
3-[(2-chloro-6-phenylphenyl)methyl]-5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,3,4-benzotriazepin-2-one has a molecular weight of 603.17 g/mol, XLogP of 8.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-phenylphenyl)methyl]-5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 69405231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).