7-phenyl-1-[(3-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one

C20H21N5O — CID 139002085

IUPAC7-phenyl-1-[(3-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one
SMILESO=C1CC(c2ccccc2)N(Cc2cnnn2-c2ccccc2)CCN1
InChIInChI=1S/C20H21N5O/c26-20-13-19(16-7-3-1-4-8-16)24(12-11-21-20)15-18-14-22-23-25(18)17-9-5-2-6-10-17/h1-10,14,19H,11-13,15H2,(H,21,26)
InChIKeyJGGPCIRSTZSSMU-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.33
Rot. Bonds4

About 7-phenyl-1-[(3-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one

7-phenyl-1-[(3-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one (PubChem CID 139002085) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 7-phenyl-1-[(3-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name7-phenyl-1-[(3-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one
PubChem CID139002085
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name7-phenyl-1-[(3-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one
SMILESO=C1CC(c2ccccc2)N(Cc2cnnn2-c2ccccc2)CCN1
InChIInChI=1S/C20H21N5O/c26-20-13-19(16-7-3-1-4-8-16)24(12-11-21-20)15-18-14-22-23-25(18)17-9-5-2-6-10-17/h1-10,14,19H,11-13,15H2,(H,21,26)
InChIKeyJGGPCIRSTZSSMU-UHFFFAOYSA-N
XLogP2.33
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-amino-1,3-thiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride
CID 120898937
7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one
CID 71880430
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 47069601
1-[(2-chloro-3-hydroxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 167925140
(7R)-1-[(4-aminoquinazolin-2-yl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 124615429
7-phenyl-1-(piperidin-4-ylmethyl)-1,4-diazepan-5-one
CID 119930634
1-but-2-ynyl-7-phenyl-1,4-diazepan-5-one
CID 122137393
1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 56818425
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 56819980
(7S)-7-phenyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-5-one
CID 95581131
(7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one
CID 124884053
(7S)-1-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 95054928

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1-[(3-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 7-phenyl-1-[(3-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one (CID 139002085) is 7-phenyl-1-[(3-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 7-phenyl-1-[(3-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 7-phenyl-1-[(3-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one is O=C1CC(c2ccccc2)N(Cc2cnnn2-c2ccccc2)CCN1.
What is the InChIKey of 7-phenyl-1-[(3-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is JGGPCIRSTZSSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c26-20-13-19(16-7-3-1-4-8-16)24(12-11-21-20)15-18-14-22-23-25(18)17-9-5-2-6-10-17/h1-10,14,19H,11-13,15H2,(H,21,26).
What are the key properties of 7-phenyl-1-[(3-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one?
7-phenyl-1-[(3-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 347.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-[(3-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 139002085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).