(6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one

C25H29N5O2 — CID 92558423

IUPAC(6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCc1ccc(-c2ccccc2C[C@@H]2CN(C(=O)Cn3nc(C)nc3C)CCNC2=O)cc1
InChIInChI=1S/C25H29N5O2/c1-17-8-10-20(11-9-17)23-7-5-4-6-21(23)14-22-15-29(13-12-26-25(22)32)24(31)16-30-19(3)27-18(2)28-30/h4-11,22H,12-16H2,1-3H3,(H,26,32)/t22-/m1/s1
InChIKeyDQCPPHZUNNYPLX-JOCHJYFZSA-N
MW431.54 g/mol
LogP2.69
Rot. Bonds5

About (6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one

(6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 92558423) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID92558423
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name(6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCc1ccc(-c2ccccc2C[C@@H]2CN(C(=O)Cn3nc(C)nc3C)CCNC2=O)cc1
InChIInChI=1S/C25H29N5O2/c1-17-8-10-20(11-9-17)23-7-5-4-6-21(23)14-22-15-29(13-12-26-25(22)32)24(31)16-30-19(3)27-18(2)28-30/h4-11,22H,12-16H2,1-3H3,(H,26,32)/t22-/m1/s1
InChIKeyDQCPPHZUNNYPLX-JOCHJYFZSA-N
XLogP2.69
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one (CID 92558423) is (6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one is Cc1ccc(-c2ccccc2C[C@@H]2CN(C(=O)Cn3nc(C)nc3C)CCNC2=O)cc1.
What is the InChIKey of (6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is DQCPPHZUNNYPLX-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-17-8-10-20(11-9-17)23-7-5-4-6-21(23)14-22-15-29(13-12-26-25(22)32)24(31)16-30-19(3)27-18(2)28-30/h4-11,22H,12-16H2,1-3H3,(H,26,32)/t22-/m1/s1.
What are the key properties of (6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
(6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 431.54 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92558423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).