4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

C26H25ClFN3O4 — CID 45161166

IUPAC4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CC(OCc3ccncc3)CN(C(=O)c3ccc(F)cc3Cl)CC2=O)cc1
InChIInChI=1S/C26H25ClFN3O4/c1-34-21-5-2-18(3-6-21)13-30-14-22(35-17-19-8-10-29-11-9-19)15-31(16-25(30)32)26(33)23-7-4-20(28)12-24(23)27/h2-12,22H,13-17H2,1H3
InChIKeyZNUJOUAPIHBJSH-UHFFFAOYSA-N
MW497.95 g/mol
LogP3.95
Rot. Bonds7

About 4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45161166) has the molecular formula C26H25ClFN3O4 and a molecular weight of 497.95 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
PubChem CID45161166
Molecular FormulaC26H25ClFN3O4
Molecular Weight497.95 g/mol
Exact Mass497.15
IUPAC Name4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CC(OCc3ccncc3)CN(C(=O)c3ccc(F)cc3Cl)CC2=O)cc1
InChIInChI=1S/C26H25ClFN3O4/c1-34-21-5-2-18(3-6-21)13-30-14-22(35-17-19-8-10-29-11-9-19)15-31(16-25(30)32)26(33)23-7-4-20(28)12-24(23)27/h2-12,22H,13-17H2,1H3
InChIKeyZNUJOUAPIHBJSH-UHFFFAOYSA-N
XLogP3.95
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one with MolForge

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Related Compounds

(6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26227547
(6R)-1-[(4-methoxyphenyl)methyl]-4-[(3R)-oxolane-3-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26136647
(6S)-1-[(4-methoxyphenyl)methyl]-4-[(3R)-oxolane-3-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26136646
6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one
CID 122540047
(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
CID 26225341
6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 45159566
4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45161671
(6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137023
(6R)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137024
methyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate
CID 26140099
1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45162101
(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one
CID 26146679

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of 4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (CID 45161166) is 4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is COc1ccc(CN2CC(OCc3ccncc3)CN(C(=O)c3ccc(F)cc3Cl)CC2=O)cc1.
What is the InChIKey of 4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is ZNUJOUAPIHBJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O4/c1-34-21-5-2-18(3-6-21)13-30-14-22(35-17-19-8-10-29-11-9-19)15-31(16-25(30)32)26(33)23-7-4-20(28)12-24(23)27/h2-12,22H,13-17H2,1H3.
What are the key properties of 4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 497.95 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45161166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).