5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one

C26H30N6O — CID 23626558

IUPAC5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(NCc3ncc[nH]3)cc1)C(=O)N(C)N=C2C1CCCCC1
InChIInChI=1S/C26H30N6O/c1-18-8-13-22-23(16-18)32(26(33)31(2)30-25(22)19-6-4-3-5-7-19)21-11-9-20(10-12-21)29-17-24-27-14-15-28-24/h8-16,19,29H,3-7,17H2,1-2H3,(H,27,28)
InChIKeyMQYVWGMOEQXUEZ-UHFFFAOYSA-N
MW442.57 g/mol
LogP5.82
Rot. Bonds5

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

5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one (PubChem CID 23626558) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
PubChem CID23626558
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(NCc3ncc[nH]3)cc1)C(=O)N(C)N=C2C1CCCCC1
InChIInChI=1S/C26H30N6O/c1-18-8-13-22-23(16-18)32(26(33)31(2)30-25(22)19-6-4-3-5-7-19)21-11-9-20(10-12-21)29-17-24-27-14-15-28-24/h8-16,19,29H,3-7,17H2,1-2H3,(H,27,28)
InChIKeyMQYVWGMOEQXUEZ-UHFFFAOYSA-N
XLogP5.82
TPSA76.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 55.82
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
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-[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
1-(3,5-Dimethyl-phenyl)-3-[4-(1H-imidazol-4-ylmethyl)-benzyl]-urea
CID 44383756
8-(1H-imidazol-4-yl)-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 49865547
5-(imidazol-1-ylmethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69454898

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one?
The IUPAC name of 5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one (CID 23626558) is 5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one is Cc1ccc2c(c1)N(c1ccc(NCc3ncc[nH]3)cc1)C(=O)N(C)N=C2C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one?
The InChIKey is MQYVWGMOEQXUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-18-8-13-22-23(16-18)32(26(33)31(2)30-25(22)19-6-4-3-5-7-19)21-11-9-20(10-12-21)29-17-24-27-14-15-28-24/h8-16,19,29H,3-7,17H2,1-2H3,(H,27,28).
What are the key properties of 5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one?
5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one has a molecular weight of 442.57 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 23626558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).