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

C31H38N6O2 — CID 91499851

IUPAC5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C1CCCCO1)N=C2C1CCCCC1
InChIInChI=1S/C31H38N6O2/c1-22-10-15-26-27(21-22)36(25-13-11-24(12-14-25)32-17-16-28-33-18-19-34-28)31(38)37(29-9-5-6-20-39-29)35-30(26)23-7-3-2-4-8-23/h10-15,18-19,21,23,29,32H,2-9,16-17,20H2,1H3,(H,33,34)
InChIKeyZHVDCGPBPGRQCV-UHFFFAOYSA-N
MW526.69 g/mol
LogP6.76
Rot. Bonds7

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

5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one (PubChem CID 91499851) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one
PubChem CID91499851
Molecular FormulaC31H38N6O2
Molecular Weight526.69 g/mol
Exact Mass526.31
IUPAC Name5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C1CCCCO1)N=C2C1CCCCC1
InChIInChI=1S/C31H38N6O2/c1-22-10-15-26-27(21-22)36(25-13-11-24(12-14-25)32-17-16-28-33-18-19-34-28)31(38)37(29-9-5-6-20-39-29)35-30(26)23-7-3-2-4-8-23/h10-15,18-19,21,23,29,32H,2-9,16-17,20H2,1H3,(H,33,34)
InChIKeyZHVDCGPBPGRQCV-UHFFFAOYSA-N
XLogP6.76
TPSA85.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one?
The IUPAC name of 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) is 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one is Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C1CCCCO1)N=C2C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one?
The InChIKey is ZHVDCGPBPGRQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O2/c1-22-10-15-26-27(21-22)36(25-13-11-24(12-14-25)32-17-16-28-33-18-19-34-28)31(38)37(29-9-5-6-20-39-29)35-30(26)23-7-3-2-4-8-23/h10-15,18-19,21,23,29,32H,2-9,16-17,20H2,1H3,(H,33,34).
What are the key properties of 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one?
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one has a molecular weight of 526.69 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 91499851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).