(6R)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]-1,4-diazepan-5-one

C26H31N3O4 — CID 92551305

IUPAC(6R)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]-1,4-diazepan-5-one
SMILESCOc1ccc(-c2ccc(C[C@@H]3CN(C(=O)[C@@H](C)N4CCCC4=O)CCNC3=O)cc2)cc1
InChIInChI=1S/C26H31N3O4/c1-18(29-14-3-4-24(29)30)26(32)28-15-13-27-25(31)22(17-28)16-19-5-7-20(8-6-19)21-9-11-23(33-2)12-10-21/h5-12,18,22H,3-4,13-17H2,1-2H3,(H,27,31)/t18-,22-/m1/s1
InChIKeyQNWXGMVILLVORT-XMSQKQJNSA-N
MW449.55 g/mol
LogP2.49
Rot. Bonds6

About (6R)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]-1,4-diazepan-5-one

(6R)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]-1,4-diazepan-5-one (PubChem CID 92551305) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (6R)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]-1,4-diazepan-5-one
PubChem CID92551305
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(6R)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]-1,4-diazepan-5-one
SMILESCOc1ccc(-c2ccc(C[C@@H]3CN(C(=O)[C@@H](C)N4CCCC4=O)CCNC3=O)cc2)cc1
InChIInChI=1S/C26H31N3O4/c1-18(29-14-3-4-24(29)30)26(32)28-15-13-27-25(31)22(17-28)16-19-5-7-20(8-6-19)21-9-11-23(33-2)12-10-21/h5-12,18,22H,3-4,13-17H2,1-2H3,(H,27,31)/t18-,22-/m1/s1
InChIKeyQNWXGMVILLVORT-XMSQKQJNSA-N
XLogP2.49
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one
CID 95850745
(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
CID 95850747
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 110229956
(6S)-1-[2-(4-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595514
(6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 92599382
(6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92562187
(6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595623
(6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92586569
1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230383
(6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one
CID 92561058
1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230487
(6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92551309

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]-1,4-diazepan-5-one (CID 92551305) is (6R)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]-1,4-diazepan-5-one is COc1ccc(-c2ccc(C[C@@H]3CN(C(=O)[C@@H](C)N4CCCC4=O)CCNC3=O)cc2)cc1.
What is the InChIKey of (6R)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]-1,4-diazepan-5-one?
The InChIKey is QNWXGMVILLVORT-XMSQKQJNSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18(29-14-3-4-24(29)30)26(32)28-15-13-27-25(31)22(17-28)16-19-5-7-20(8-6-19)21-9-11-23(33-2)12-10-21/h5-12,18,22H,3-4,13-17H2,1-2H3,(H,27,31)/t18-,22-/m1/s1.
What are the key properties of (6R)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]-1,4-diazepan-5-one?
(6R)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]-1,4-diazepan-5-one has a molecular weight of 449.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92551305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).