1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide

C22H24FN3O3 — CID 22521309

IUPAC1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCCN(C(=O)N2CCOc3ccccc32)C1
InChIInChI=1S/C22H24FN3O3/c23-18-9-7-16(8-10-18)14-24-21(27)17-4-3-11-25(15-17)22(28)26-12-13-29-20-6-2-1-5-19(20)26/h1-2,5-10,17H,3-4,11-15H2,(H,24,27)
InChIKeyJPTIPSJPPYECNO-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.17
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide

1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 22521309) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
PubChem CID22521309
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCCN(C(=O)N2CCOc3ccccc32)C1
InChIInChI=1S/C22H24FN3O3/c23-18-9-7-16(8-10-18)14-24-21(27)17-4-3-11-25(15-17)22(28)26-12-13-29-20-6-2-1-5-19(20)26/h1-2,5-10,17H,3-4,11-15H2,(H,24,27)
InChIKeyJPTIPSJPPYECNO-UHFFFAOYSA-N
XLogP3.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide
CID 22521292
(3S)-N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide
CID 92682483
(3R)-1-acetyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 9270503
(3S)-1-(2-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94082445
1-(2-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 50804043
N-[(4-fluorophenyl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344209
(3R)-3-N-benzyl-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 51686692
(3S)-3-N-[(4-fluorophenyl)methyl]-1-N-(2-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 51687287
2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 140539199
1-(4-fluorobenzoyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 55454977
1-(3,5-dimethylbenzoyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 46488775
1-(4-fluorobenzoyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 55657080

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (CID 22521309) is 1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is O=C(NCc1ccc(F)cc1)C1CCCN(C(=O)N2CCOc3ccccc32)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is JPTIPSJPPYECNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c23-18-9-7-16(8-10-18)14-24-21(27)17-4-3-11-25(15-17)22(28)26-12-13-29-20-6-2-1-5-19(20)26/h1-2,5-10,17H,3-4,11-15H2,(H,24,27).
What are the key properties of 1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 22521309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).