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

C30H37N5O2 — CID 69415241

IUPAC5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(CC3=NCCN3)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1
InChIInChI=1S/C30H37N5O2/c1-21-7-12-26-27(19-21)34(24-10-8-22(9-11-24)20-28-31-15-16-32-28)30(36)35(25-13-17-37-18-14-25)33-29(26)23-5-3-2-4-6-23/h7-12,19,23,25H,2-6,13-18,20H2,1H3,(H,31,32)
InChIKeyPWVHNHOMXAIOID-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.58
Rot. Bonds5

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

5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one (PubChem CID 69415241) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
PubChem CID69415241
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC Name5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(CC3=NCCN3)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1
InChIInChI=1S/C30H37N5O2/c1-21-7-12-26-27(19-21)34(24-10-8-22(9-11-24)20-28-31-15-16-32-28)30(36)35(25-13-17-37-18-14-25)33-29(26)23-5-3-2-4-6-23/h7-12,19,23,25H,2-6,13-18,20H2,1H3,(H,31,32)
InChIKeyPWVHNHOMXAIOID-UHFFFAOYSA-N
XLogP5.58
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one?
The IUPAC name of 5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one (CID 69415241) is 5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one is Cc1ccc2c(c1)N(c1ccc(CC3=NCCN3)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one?
The InChIKey is PWVHNHOMXAIOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-21-7-12-26-27(19-21)34(24-10-8-22(9-11-24)20-28-31-15-16-32-28)30(36)35(25-13-17-37-18-14-25)33-29(26)23-5-3-2-4-6-23/h7-12,19,23,25H,2-6,13-18,20H2,1H3,(H,31,32).
What are the key properties of 5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one?
5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one has a molecular weight of 499.66 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 69415241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).