(6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

C26H25ClFN3O4 — CID 26227547

IUPAC(6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCOc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)c3ccc(F)c(Cl)c3)CC2=O)cc1
InChIInChI=1S/C26H25ClFN3O4/c1-34-21-7-4-18(5-8-21)13-30-14-22(35-17-19-3-2-10-29-12-19)15-31(16-25(30)32)26(33)20-6-9-24(28)23(27)11-20/h2-12,22H,13-17H2,1H3/t22-/m0/s1
InChIKeyVVAJCVCYZXKKNB-QFIPXVFZSA-N
MW497.95 g/mol
LogP3.95
Rot. Bonds7

About (6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

(6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26227547) has the molecular formula C26H25ClFN3O4 and a molecular weight of 497.95 g/mol. Its IUPAC name is (6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
PubChem CID26227547
Molecular FormulaC26H25ClFN3O4
Molecular Weight497.95 g/mol
Exact Mass497.15
IUPAC Name(6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCOc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)c3ccc(F)c(Cl)c3)CC2=O)cc1
InChIInChI=1S/C26H25ClFN3O4/c1-34-21-7-4-18(5-8-21)13-30-14-22(35-17-19-3-2-10-29-12-19)15-31(16-25(30)32)26(33)20-6-9-24(28)23(27)11-20/h2-12,22H,13-17H2,1H3/t22-/m0/s1
InChIKeyVVAJCVCYZXKKNB-QFIPXVFZSA-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

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Related Compounds

(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
CID 26225341
(6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
CID 98291711
4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45161166
(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one
CID 26146679
(6S)-1-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26136738
1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159271
(6S)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26137189
(6R)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26137188
(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26232070
6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 45159566
6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one
CID 122540047
4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159894

Frequently Asked Questions

What is the IUPAC name of (6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (CID 26227547) is (6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is COc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)c3ccc(F)c(Cl)c3)CC2=O)cc1.
What is the InChIKey of (6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is VVAJCVCYZXKKNB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25ClFN3O4/c1-34-21-7-4-18(5-8-21)13-30-14-22(35-17-19-3-2-10-29-12-19)15-31(16-25(30)32)26(33)20-6-9-24(28)23(27)11-20/h2-12,22H,13-17H2,1H3/t22-/m0/s1.
What are the key properties of (6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
(6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-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 (6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26227547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).