[4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone

C16H18ClN3O2 — CID 165435446

IUPAC[4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCCN(c2nc3ccc(Cl)cc3o2)CC1
InChIInChI=1S/C16H18ClN3O2/c17-12-4-5-13-14(10-12)22-16(18-13)20-7-1-6-19(8-9-20)15(21)11-2-3-11/h4-5,10-11H,1-3,6-9H2
InChIKeyPCDBDFQABRGQJO-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.93
Rot. Bonds2

About [4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone

[4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone (PubChem CID 165435446) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is [4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
PubChem CID165435446
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name[4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCCN(c2nc3ccc(Cl)cc3o2)CC1
InChIInChI=1S/C16H18ClN3O2/c17-12-4-5-13-14(10-12)22-16(18-13)20-7-1-6-19(8-9-20)15(21)11-2-3-11/h4-5,10-11H,1-3,6-9H2
InChIKeyPCDBDFQABRGQJO-UHFFFAOYSA-N
XLogP2.93
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-cyclopropylmethanone
CID 171335973
[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 154565639
[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 155506098
[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 154821040
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanone
CID 154818181
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 154565362
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-piperazin-1-ylethanone
CID 154571204
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
ethyl 1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 57360960
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 155939009
4-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1,3-dimethylpiperazin-2-one
CID 154819248
4-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopentylpiperazine-1-carboxamide
CID 71520912

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone (CID 165435446) is [4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCCN(c2nc3ccc(Cl)cc3o2)CC1.
What is the InChIKey of [4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The InChIKey is PCDBDFQABRGQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c17-12-4-5-13-14(10-12)22-16(18-13)20-7-1-6-19(8-9-20)15(21)11-2-3-11/h4-5,10-11H,1-3,6-9H2.
What are the key properties of [4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
[4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone has a molecular weight of 319.79 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 165435446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).