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

C34H39N7O — CID 23626730

IUPAC7-(benzylamino)-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
SMILESCc1cc2c(cc1NCc1ccccc1)C(C1CCCCC1)=NN(C)C(=O)N2c1ccc(NCCc2ncc[nH]2)cc1
InChIInChI=1S/C34H39N7O/c1-24-21-31-29(22-30(24)38-23-25-9-5-3-6-10-25)33(26-11-7-4-8-12-26)39-40(2)34(42)41(31)28-15-13-27(14-16-28)35-18-17-32-36-19-20-37-32/h3,5-6,9-10,13-16,19-22,26,35,38H,4,7-8,11-12,17-18,23H2,1-2H3,(H,36,37)
InChIKeyHKOGIDWCHPRRFX-UHFFFAOYSA-N
MW561.73 g/mol
LogP7.47
Rot. Bonds9

About 7-(benzylamino)-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one

7-(benzylamino)-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one (PubChem CID 23626730) has the molecular formula C34H39N7O and a molecular weight of 561.73 g/mol. Its IUPAC name is 7-(benzylamino)-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name7-(benzylamino)-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
PubChem CID23626730
Molecular FormulaC34H39N7O
Molecular Weight561.73 g/mol
Exact Mass561.32
IUPAC Name7-(benzylamino)-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
SMILESCc1cc2c(cc1NCc1ccccc1)C(C1CCCCC1)=NN(C)C(=O)N2c1ccc(NCCc2ncc[nH]2)cc1
InChIInChI=1S/C34H39N7O/c1-24-21-31-29(22-30(24)38-23-25-9-5-3-6-10-25)33(26-11-7-4-8-12-26)39-40(2)34(42)41(31)28-15-13-27(14-16-28)35-18-17-32-36-19-20-37-32/h3,5-6,9-10,13-16,19-22,26,35,38H,4,7-8,11-12,17-18,23H2,1-2H3,(H,36,37)
InChIKeyHKOGIDWCHPRRFX-UHFFFAOYSA-N
XLogP7.47
TPSA88.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one
CID 23626403
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
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 7-(benzylamino)-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one?
The IUPAC name of 7-(benzylamino)-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one (CID 23626730) is 7-(benzylamino)-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 7-(benzylamino)-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 7-(benzylamino)-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one is Cc1cc2c(cc1NCc1ccccc1)C(C1CCCCC1)=NN(C)C(=O)N2c1ccc(NCCc2ncc[nH]2)cc1.
What is the InChIKey of 7-(benzylamino)-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one?
The InChIKey is HKOGIDWCHPRRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O/c1-24-21-31-29(22-30(24)38-23-25-9-5-3-6-10-25)33(26-11-7-4-8-12-26)39-40(2)34(42)41(31)28-15-13-27(14-16-28)35-18-17-32-36-19-20-37-32/h3,5-6,9-10,13-16,19-22,26,35,38H,4,7-8,11-12,17-18,23H2,1-2H3,(H,36,37).
What are the key properties of 7-(benzylamino)-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one?
7-(benzylamino)-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one has a molecular weight of 561.73 g/mol, XLogP of 7.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzylamino)-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 23626730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).