N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide

C17H12ClFN4O2 — CID 54755161

IUPACN-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccnc(Cl)c2)c2n1-c1ccc(F)cc1OC2
InChIInChI=1S/C17H12ClFN4O2/c1-9-21-16(17(24)22-11-4-5-20-15(18)7-11)13-8-25-14-6-10(19)2-3-12(14)23(9)13/h2-7H,8H2,1H3,(H,20,22,24)
InChIKeyFFUCVDCGOYNQLI-UHFFFAOYSA-N
MW358.76 g/mol
LogP3.51
Rot. Bonds2

About N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide

N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide (PubChem CID 54755161) has the molecular formula C17H12ClFN4O2 and a molecular weight of 358.76 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
PubChem CID54755161
Molecular FormulaC17H12ClFN4O2
Molecular Weight358.76 g/mol
Exact Mass358.06
IUPAC NameN-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccnc(Cl)c2)c2n1-c1ccc(F)cc1OC2
InChIInChI=1S/C17H12ClFN4O2/c1-9-21-16(17(24)22-11-4-5-20-15(18)7-11)13-8-25-14-6-10(19)2-3-12(14)23(9)13/h2-7H,8H2,1H3,(H,20,22,24)
InChIKeyFFUCVDCGOYNQLI-UHFFFAOYSA-N
XLogP3.51
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?
The IUPAC name of N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide (CID 54755161) is N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide.
What is the SMILES notation for N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?
The canonical SMILES for N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide is Cc1nc(C(=O)Nc2ccnc(Cl)c2)c2n1-c1ccc(F)cc1OC2.
What is the InChIKey of N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?
The InChIKey is FFUCVDCGOYNQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O2/c1-9-21-16(17(24)22-11-4-5-20-15(18)7-11)13-8-25-14-6-10(19)2-3-12(14)23(9)13/h2-7H,8H2,1H3,(H,20,22,24).
What are the key properties of N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide?
N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide has a molecular weight of 358.76 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-pyridinyl)-7-fluoro-1-methyl-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide is sourced from PubChem (CID 54755161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).