N-(3-chloro-4-fluorophenyl)-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide

C18H17ClFN3O3 — CID 53040345

IUPACN-(3-chloro-4-fluorophenyl)-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide
SMILESCC(C)N1C(=O)C(C)(C(=O)Nc2ccc(F)c(Cl)c2)Oc2cccnc21
InChIInChI=1S/C18H17ClFN3O3/c1-10(2)23-15-14(5-4-8-21-15)26-18(3,17(23)25)16(24)22-11-6-7-13(20)12(19)9-11/h4-10H,1-3H3,(H,22,24)
InChIKeyFHWLKRVRXHFAOJ-UHFFFAOYSA-N
MW377.80 g/mol
LogP3.41
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide

N-(3-chloro-4-fluorophenyl)-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide (PubChem CID 53040345) has the molecular formula C18H17ClFN3O3 and a molecular weight of 377.80 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide
PubChem CID53040345
Molecular FormulaC18H17ClFN3O3
Molecular Weight377.80 g/mol
Exact Mass377.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide
SMILESCC(C)N1C(=O)C(C)(C(=O)Nc2ccc(F)c(Cl)c2)Oc2cccnc21
InChIInChI=1S/C18H17ClFN3O3/c1-10(2)23-15-14(5-4-8-21-15)26-18(3,17(23)25)16(24)22-11-6-7-13(20)12(19)9-11/h4-10H,1-3H3,(H,22,24)
InChIKeyFHWLKRVRXHFAOJ-UHFFFAOYSA-N
XLogP3.41
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide (CID 53040345) is N-(3-chloro-4-fluorophenyl)-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide is CC(C)N1C(=O)C(C)(C(=O)Nc2ccc(F)c(Cl)c2)Oc2cccnc21.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide?
The InChIKey is FHWLKRVRXHFAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O3/c1-10(2)23-15-14(5-4-8-21-15)26-18(3,17(23)25)16(24)22-11-6-7-13(20)12(19)9-11/h4-10H,1-3H3,(H,22,24).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide has a molecular weight of 377.80 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 53040345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).