(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one

C22H23N5O3 — CID 95850747

IUPAC(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
SMILESCOc1ccc(-c2ccc(C[C@H]3CN(C(=O)c4ncn[nH]4)CCNC3=O)cc2)cc1
InChIInChI=1S/C22H23N5O3/c1-30-19-8-6-17(7-9-19)16-4-2-15(3-5-16)12-18-13-27(11-10-23-21(18)28)22(29)20-24-14-25-26-20/h2-9,14,18H,10-13H2,1H3,(H,23,28)(H,24,25,26)/t18-/m0/s1
InChIKeyHEJGGAAFIGYUAK-SFHVURJKSA-N
MW405.46 g/mol
LogP1.91
Rot. Bonds5

About (6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one

(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one (PubChem CID 95850747) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is (6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
PubChem CID95850747
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
SMILESCOc1ccc(-c2ccc(C[C@H]3CN(C(=O)c4ncn[nH]4)CCNC3=O)cc2)cc1
InChIInChI=1S/C22H23N5O3/c1-30-19-8-6-17(7-9-19)16-4-2-15(3-5-16)12-18-13-27(11-10-23-21(18)28)22(29)20-24-14-25-26-20/h2-9,14,18H,10-13H2,1H3,(H,23,28)(H,24,25,26)/t18-/m0/s1
InChIKeyHEJGGAAFIGYUAK-SFHVURJKSA-N
XLogP1.91
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[4-(4-methoxyphenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
CID 110229905
(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one
CID 95850745
(6R)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]-1,4-diazepan-5-one
CID 92551305
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 110229956
1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230487
1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230383
(6S)-1-[2-(4-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595514
(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92606606
(6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one
CID 92611486
(6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92562187
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxybenzoyl)-1,4-diazepan-5-one
CID 110229952
(6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595623

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of (6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one (CID 95850747) is (6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for (6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one is COc1ccc(-c2ccc(C[C@H]3CN(C(=O)c4ncn[nH]4)CCNC3=O)cc2)cc1.
What is the InChIKey of (6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one?
The InChIKey is HEJGGAAFIGYUAK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-30-19-8-6-17(7-9-19)16-4-2-15(3-5-16)12-18-13-27(11-10-23-21(18)28)22(29)20-24-14-25-26-20/h2-9,14,18H,10-13H2,1H3,(H,23,28)(H,24,25,26)/t18-/m0/s1.
What are the key properties of (6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one?
(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one has a molecular weight of 405.46 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 95850747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).