6-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C21H23ClFN3O2 — CID 46243951

IUPAC6-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(F)cc2)CC1)C1CNc2cc(Cl)ccc2O1
InChIInChI=1S/C21H23ClFN3O2/c22-15-3-6-19-18(11-15)24-12-20(28-19)21(27)25-17-7-9-26(10-8-17)13-14-1-4-16(23)5-2-14/h1-6,11,17,20,24H,7-10,12-13H2,(H,25,27)
InChIKeyOYDSAEVRWLMJSO-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.43
Rot. Bonds4

About 6-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

6-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 46243951) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is 6-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID46243951
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name6-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(F)cc2)CC1)C1CNc2cc(Cl)ccc2O1
InChIInChI=1S/C21H23ClFN3O2/c22-15-3-6-19-18(11-15)24-12-20(28-19)21(27)25-17-7-9-26(10-8-17)13-14-1-4-16(23)5-2-14/h1-6,11,17,20,24H,7-10,12-13H2,(H,25,27)
InChIKeyOYDSAEVRWLMJSO-UHFFFAOYSA-N
XLogP3.43
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 46243951) is 6-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is O=C(NC1CCN(Cc2ccc(F)cc2)CC1)C1CNc2cc(Cl)ccc2O1.
What is the InChIKey of 6-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is OYDSAEVRWLMJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c22-15-3-6-19-18(11-15)24-12-20(28-19)21(27)25-17-7-9-26(10-8-17)13-14-1-4-16(23)5-2-14/h1-6,11,17,20,24H,7-10,12-13H2,(H,25,27).
What are the key properties of 6-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
6-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 403.89 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46243951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).