(2R)-4-butyl-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide

C19H19ClFN3O3 — CID 95102740

IUPAC(2R)-4-butyl-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
SMILESCCCCN1C(=O)[C@@](C)(C(=O)Nc2ccc(Cl)cc2F)Oc2cccnc21
InChIInChI=1S/C19H19ClFN3O3/c1-3-4-10-24-16-15(6-5-9-22-16)27-19(2,18(24)26)17(25)23-14-8-7-12(20)11-13(14)21/h5-9,11H,3-4,10H2,1-2H3,(H,23,25)/t19-/m1/s1
InChIKeyROIIGSSXXUIJSE-LJQANCHMSA-N
MW391.83 g/mol
LogP3.80
Rot. Bonds5

About (2R)-4-butyl-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide

(2R)-4-butyl-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide (PubChem CID 95102740) has the molecular formula C19H19ClFN3O3 and a molecular weight of 391.83 g/mol. Its IUPAC name is (2R)-4-butyl-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-butyl-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
PubChem CID95102740
Molecular FormulaC19H19ClFN3O3
Molecular Weight391.83 g/mol
Exact Mass391.11
IUPAC Name(2R)-4-butyl-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
SMILESCCCCN1C(=O)[C@@](C)(C(=O)Nc2ccc(Cl)cc2F)Oc2cccnc21
InChIInChI=1S/C19H19ClFN3O3/c1-3-4-10-24-16-15(6-5-9-22-16)27-19(2,18(24)26)17(25)23-14-8-7-12(20)11-13(14)21/h5-9,11H,3-4,10H2,1-2H3,(H,23,25)/t19-/m1/s1
InChIKeyROIIGSSXXUIJSE-LJQANCHMSA-N
XLogP3.80
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-4-butyl-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-butyl-N-(3-chlorophenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 95102702
(2S)-4-butyl-N-cyclopentyl-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 95102731
(2R)-4-butyl-N-cycloheptyl-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 95102706
(2R)-N-(2-fluorophenyl)-2,4-dimethyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 95102464
4-ethyl-N-(2-ethylphenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 53173815
(2R)-4-butyl-2-methyl-2-(4-methylpiperazine-1-carbonyl)pyrido[3,2-b][1,4]oxazin-3-one
CID 95058499
(2S)-4-ethyl-N-(2-methoxyphenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 95102533
4-ethyl-N-[(4-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 53173802
(2S)-N-(2-ethoxyphenyl)-2,4-dimethyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 95058483
4-ethyl-N-(3-methoxyphenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 53173784
(2S)-2,4-dimethyl-N-(2-methylphenyl)-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 95102450
N-(3-cyanophenyl)-4-ethyl-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 53173807

Frequently Asked Questions

What is the IUPAC name of (2R)-4-butyl-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide?
The IUPAC name of (2R)-4-butyl-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide (CID 95102740) is (2R)-4-butyl-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-butyl-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide?
The canonical SMILES for (2R)-4-butyl-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide is CCCCN1C(=O)[C@@](C)(C(=O)Nc2ccc(Cl)cc2F)Oc2cccnc21.
What is the InChIKey of (2R)-4-butyl-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide?
The InChIKey is ROIIGSSXXUIJSE-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19ClFN3O3/c1-3-4-10-24-16-15(6-5-9-22-16)27-19(2,18(24)26)17(25)23-14-8-7-12(20)11-13(14)21/h5-9,11H,3-4,10H2,1-2H3,(H,23,25)/t19-/m1/s1.
What are the key properties of (2R)-4-butyl-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide?
(2R)-4-butyl-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide has a molecular weight of 391.83 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-butyl-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 95102740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).