3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole

C16H21FN2O — CID 13319879

IUPAC3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(CCCN3CCCCCC3)noc2c1
InChIInChI=1S/C16H21FN2O/c17-13-7-8-14-15(18-20-16(14)12-13)6-5-11-19-9-3-1-2-4-10-19/h7-8,12H,1-6,9-11H2
InChIKeyZTIPQKIUVFKYRF-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.78
Rot. Bonds4

About 3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole

3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole (PubChem CID 13319879) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is 3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole
PubChem CID13319879
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(CCCN3CCCCCC3)noc2c1
InChIInChI=1S/C16H21FN2O/c17-13-7-8-14-15(18-20-16(14)12-13)6-5-11-19-9-3-1-2-4-10-19/h7-8,12H,1-6,9-11H2
InChIKeyZTIPQKIUVFKYRF-UHFFFAOYSA-N
XLogP3.78
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 13319889
N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-1-amine
CID 13319887
7-chloro-1'-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]spiro[3a,4-dihydro-3H-1-benzofuran-2,3'-piperidine]
CID 70381199
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-ol;hydrochloride
CID 13207832
3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
CID 166632479
bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
CID 67070997
3-[3-[3-[(3,4-dichlorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride
CID 166634354
6-fluoro-3-[1-[3-[4-(2-piperidin-1-ylethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 164615296
3-[3-[3-[(3,4-dimethylphenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole;hydrochloride
CID 166634636
N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 71151352
3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
CID 70532414
N-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 71151725

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole (CID 13319879) is 3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole is Fc1ccc2c(CCCN3CCCCCC3)noc2c1.
What is the InChIKey of 3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole?
The InChIKey is ZTIPQKIUVFKYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c17-13-7-8-14-15(18-20-16(14)12-13)6-5-11-19-9-3-1-2-4-10-19/h7-8,12H,1-6,9-11H2.
What are the key properties of 3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole?
3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole has a molecular weight of 276.35 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 13319879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).