4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

C22H24ClN3O3 — CID 45159894

IUPAC4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2ccccc2Cl)CC(OCC2CC2)CN1Cc1cccnc1
InChIInChI=1S/C22H24ClN3O3/c23-20-6-2-1-5-19(20)22(28)26-13-18(29-15-16-7-8-16)12-25(21(27)14-26)11-17-4-3-9-24-10-17/h1-6,9-10,16,18H,7-8,11-15H2
InChIKeyGZROGXGNVKTDNT-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.01
Rot. Bonds6

About 4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (PubChem CID 45159894) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
PubChem CID45159894
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2ccccc2Cl)CC(OCC2CC2)CN1Cc1cccnc1
InChIInChI=1S/C22H24ClN3O3/c23-20-6-2-1-5-19(20)22(28)26-13-18(29-15-16-7-8-16)12-25(21(27)14-26)11-17-4-3-9-24-10-17/h1-6,9-10,16,18H,7-8,11-15H2
InChIKeyGZROGXGNVKTDNT-UHFFFAOYSA-N
XLogP3.01
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6R)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137024
(6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137023
(6S)-6-(cyclopropylmethoxy)-4-(1-phenylcyclopropanecarbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26133605
(6R)-6-(cyclopropylmethoxy)-4-(4-methylthiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26135851
6-(cyclopropylmethoxy)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159486
(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26226669
(6S)-1-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26136738
1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one
CID 45159074
(6S)-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26215280
4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45160042
(6S)-6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26146126
1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45164788

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (CID 45159894) is 4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is O=C1CN(C(=O)c2ccccc2Cl)CC(OCC2CC2)CN1Cc1cccnc1.
What is the InChIKey of 4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is GZROGXGNVKTDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c23-20-6-2-1-5-19(20)22(28)26-13-18(29-15-16-7-8-16)12-25(21(27)14-26)11-17-4-3-9-24-10-17/h1-6,9-10,16,18H,7-8,11-15H2.
What are the key properties of 4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 413.91 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45159894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).