4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C25H24ClFN4O2 — CID 11662737

IUPAC4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1ccc(N2CCCCC2)c(F)c1)c1cccc2c1OCCN2c1ncccc1Cl
InChIInChI=1S/C25H24ClFN4O2/c26-19-7-5-11-28-24(19)31-14-15-33-23-18(6-4-8-22(23)31)25(32)29-17-9-10-21(20(27)16-17)30-12-2-1-3-13-30/h4-11,16H,1-3,12-15H2,(H,29,32)
InChIKeyKEVPEBNLBSYECU-UHFFFAOYSA-N
MW466.94 g/mol
LogP5.65
Rot. Bonds4

About 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 11662737) has the molecular formula C25H24ClFN4O2 and a molecular weight of 466.94 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID11662737
Molecular FormulaC25H24ClFN4O2
Molecular Weight466.94 g/mol
Exact Mass466.16
IUPAC Name4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1ccc(N2CCCCC2)c(F)c1)c1cccc2c1OCCN2c1ncccc1Cl
InChIInChI=1S/C25H24ClFN4O2/c26-19-7-5-11-28-24(19)31-14-15-33-23-18(6-4-8-22(23)31)25(32)29-17-9-10-21(20(27)16-17)30-12-2-1-3-13-30/h4-11,16H,1-3,12-15H2,(H,29,32)
InChIKeyKEVPEBNLBSYECU-UHFFFAOYSA-N
XLogP5.65
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 11662737) is 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is O=C(Nc1ccc(N2CCCCC2)c(F)c1)c1cccc2c1OCCN2c1ncccc1Cl.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is KEVPEBNLBSYECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O2/c26-19-7-5-11-28-24(19)31-14-15-33-23-18(6-4-8-22(23)31)25(32)29-17-9-10-21(20(27)16-17)30-12-2-1-3-13-30/h4-11,16H,1-3,12-15H2,(H,29,32).
What are the key properties of 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 466.94 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 11662737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).