4-[3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidine-1-carboxylic acid

C20H21FN2O3 — CID 167433935

IUPAC4-[3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cccc3c2OCC(c2ccccc2F)N3)CC1
InChIInChI=1S/C20H21FN2O3/c21-16-6-2-1-4-15(16)18-12-26-19-14(5-3-7-17(19)22-18)13-8-10-23(11-9-13)20(24)25/h1-7,13,18,22H,8-12H2,(H,24,25)
InChIKeyDCTKUAVKDDKRJV-UHFFFAOYSA-N
MW356.40 g/mol
LogP4.23
Rot. Bonds2

About 4-[3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidine-1-carboxylic acid

4-[3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidine-1-carboxylic acid (PubChem CID 167433935) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidine-1-carboxylic acid
PubChem CID167433935
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name4-[3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cccc3c2OCC(c2ccccc2F)N3)CC1
InChIInChI=1S/C20H21FN2O3/c21-16-6-2-1-4-15(16)18-12-26-19-14(5-3-7-17(19)22-18)13-8-10-23(11-9-13)20(24)25/h1-7,13,18,22H,8-12H2,(H,24,25)
InChIKeyDCTKUAVKDDKRJV-UHFFFAOYSA-N
XLogP4.23
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

bis[4-(2-fluorophenyl)piperidin-1-yl]methanone
CID 174617068
4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine-1-carboxylic acid
CID 170428125
4-[4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid
CID 94701076
4-[(2R)-2-[4-(cyclopropanecarbonyl)-2-fluorophenyl]-2H-chromen-8-yl]piperidine-1-carboxylic acid
CID 174239287
4-(2-fluorophenyl)piperidine-1-carbaldehyde
CID 87956080
4-[2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylic acid
CID 69142231
2-[3-[4-(2-fluorophenyl)piperidine-1-carbonyl]phenoxy]acetic acid
CID 136552733
4-(1-benzofuran-3-yl)piperidine-1-carboxylic acid
CID 21105470
4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylic acid
CID 141155636
2-(2-fluorophenyl)-2,3-dihydro-1H-quinolin-4-one
CID 11218695
3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
CID 116837628
(4R)-4-(2-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184835

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidine-1-carboxylic acid (CID 167433935) is 4-[3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cccc3c2OCC(c2ccccc2F)N3)CC1.
What is the InChIKey of 4-[3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidine-1-carboxylic acid?
The InChIKey is DCTKUAVKDDKRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c21-16-6-2-1-4-15(16)18-12-26-19-14(5-3-7-17(19)22-18)13-8-10-23(11-9-13)20(24)25/h1-7,13,18,22H,8-12H2,(H,24,25).
What are the key properties of 4-[3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidine-1-carboxylic acid?
4-[3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidine-1-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 167433935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).