3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one

C33H36N6O — CID 23626403

IUPAC3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(Cc1ccccc1)N=C2C1CCCCC1
InChIInChI=1S/C33H36N6O/c1-24-12-17-29-30(22-24)39(28-15-13-27(14-16-28)34-19-18-31-35-20-21-36-31)33(40)38(23-25-8-4-2-5-9-25)37-32(29)26-10-6-3-7-11-26/h2,4-5,8-9,12-17,20-22,26,34H,3,6-7,10-11,18-19,23H2,1H3,(H,35,36)
InChIKeyIVFRMGRCCUMDLE-UHFFFAOYSA-N
MW532.69 g/mol
LogP7.43
Rot. Bonds8

About 3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one

3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one (PubChem CID 23626403) has the molecular formula C33H36N6O and a molecular weight of 532.69 g/mol. Its IUPAC name is 3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one
PubChem CID23626403
Molecular FormulaC33H36N6O
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(Cc1ccccc1)N=C2C1CCCCC1
InChIInChI=1S/C33H36N6O/c1-24-12-17-29-30(22-24)39(28-15-13-27(14-16-28)34-19-18-31-35-20-21-36-31)33(40)38(23-25-8-4-2-5-9-25)37-32(29)26-10-6-3-7-11-26/h2,4-5,8-9,12-17,20-22,26,34H,3,6-7,10-11,18-19,23H2,1H3,(H,35,36)
InChIKeyIVFRMGRCCUMDLE-UHFFFAOYSA-N
XLogP7.43
TPSA76.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one
CID 11963968
1-[1-(1H-Imidazol-4-ylmethyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 9934162
1-[1-(1H-Imidazol-2-ylmethyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 10027443
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
CID 23626557
5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
CID 23626558
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-propyl-1,3,4-benzotriazepin-2-one
CID 23626560
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one
CID 23626561
7-(benzylamino)-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
CID 23626730
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
CID 23626891
8-(1H-imidazol-4-yl)-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 49865547
5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
CID 23626559
1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one
CID 23626732

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one?
The IUPAC name of 3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one (CID 23626403) is 3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one is Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(Cc1ccccc1)N=C2C1CCCCC1.
What is the InChIKey of 3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one?
The InChIKey is IVFRMGRCCUMDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O/c1-24-12-17-29-30(22-24)39(28-15-13-27(14-16-28)34-19-18-31-35-20-21-36-31)33(40)38(23-25-8-4-2-5-9-25)37-32(29)26-10-6-3-7-11-26/h2,4-5,8-9,12-17,20-22,26,34H,3,6-7,10-11,18-19,23H2,1H3,(H,35,36).
What are the key properties of 3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one?
3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one has a molecular weight of 532.69 g/mol, XLogP of 7.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 23626403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).