3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one

C16H19ClN2O3 — CID 9036821

IUPAC3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCCCCC1
InChIInChI=1S/C16H19ClN2O3/c17-12-5-6-13-14(11-12)22-16(21)19(13)10-7-15(20)18-8-3-1-2-4-9-18/h5-6,11H,1-4,7-10H2
InChIKeyVJYMAJBXAIXJHD-UHFFFAOYSA-N
MW322.79 g/mol
LogP3.04
Rot. Bonds3

About 3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one

3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one (PubChem CID 9036821) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is 3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
PubChem CID9036821
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCCCCC1
InChIInChI=1S/C16H19ClN2O3/c17-12-5-6-13-14(11-12)22-16(21)19(13)10-7-15(20)18-8-3-1-2-4-9-18/h5-6,11H,1-4,7-10H2
InChIKeyVJYMAJBXAIXJHD-UHFFFAOYSA-N
XLogP3.04
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazol-2-one
CID 27670432
6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one
CID 56813513
6-chloro-3-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 41075219
6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 9226774
(2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide
CID 124944223
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 17400266
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 9143727
6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 110154997
6-chloro-3-[3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 94106733
6-chloro-3-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 8950079
3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 55724319

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one (CID 9036821) is 3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one is O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCCCCC1.
What is the InChIKey of 3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one?
The InChIKey is VJYMAJBXAIXJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c17-12-5-6-13-14(11-12)22-16(21)19(13)10-7-15(20)18-8-3-1-2-4-9-18/h5-6,11H,1-4,7-10H2.
What are the key properties of 3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one?
3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one has a molecular weight of 322.79 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one is sourced from PubChem (CID 9036821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).