(6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one

C24H27ClN2O4 — CID 26137023

IUPAC(6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
SMILESCOc1cccc(CN2C[C@@H](OCC3CC3)CN(C(=O)c3ccccc3Cl)CC2=O)c1
InChIInChI=1S/C24H27ClN2O4/c1-30-19-6-4-5-18(11-19)12-26-13-20(31-16-17-9-10-17)14-27(15-23(26)28)24(29)21-7-2-3-8-22(21)25/h2-8,11,17,20H,9-10,12-16H2,1H3/t20-/m1/s1
InChIKeyFJNSLFOZOBEEKO-HXUWFJFHSA-N
MW442.94 g/mol
LogP3.63
Rot. Bonds7

About (6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one

(6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one (PubChem CID 26137023) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is (6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
PubChem CID26137023
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name(6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
SMILESCOc1cccc(CN2C[C@@H](OCC3CC3)CN(C(=O)c3ccccc3Cl)CC2=O)c1
InChIInChI=1S/C24H27ClN2O4/c1-30-19-6-4-5-18(11-19)12-26-13-20(31-16-17-9-10-17)14-27(15-23(26)28)24(29)21-7-2-3-8-22(21)25/h2-8,11,17,20H,9-10,12-16H2,1H3/t20-/m1/s1
InChIKeyFJNSLFOZOBEEKO-HXUWFJFHSA-N
XLogP3.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one with MolForge

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Related Compounds

(6R)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137024
4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159894
6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
CID 45161794
6-(cyclopropylmethoxy)-4-(3-fluorobenzoyl)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45161350
(6R)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
CID 26146101
(6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26146126
4-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45160705
(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one
CID 26145137
(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3S)-1-pyridin-2-ylpiperidine-3-carbonyl]-1,4-diazepan-2-one
CID 26139831
1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one
CID 45159074
(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
CID 26137069
6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45160814

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of (6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one (CID 26137023) is (6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for (6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one is COc1cccc(CN2C[C@@H](OCC3CC3)CN(C(=O)c3ccccc3Cl)CC2=O)c1.
What is the InChIKey of (6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The InChIKey is FJNSLFOZOBEEKO-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-30-19-6-4-5-18(11-19)12-26-13-20(31-16-17-9-10-17)14-27(15-23(26)28)24(29)21-7-2-3-8-22(21)25/h2-8,11,17,20H,9-10,12-16H2,1H3/t20-/m1/s1.
What are the key properties of (6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one?
(6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 442.94 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 26137023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).