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

C19H20BrN3O3 — CID 95102665

IUPAC(2S)-N-[(3-bromophenyl)methyl]-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide
SMILESCC(C)N1C(=O)[C@](C)(C(=O)NCc2cccc(Br)c2)Oc2cccnc21
InChIInChI=1S/C19H20BrN3O3/c1-12(2)23-16-15(8-5-9-21-16)26-19(3,18(23)25)17(24)22-11-13-6-4-7-14(20)10-13/h4-10,12H,11H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyTWXMARDDXGTZJW-IBGZPJMESA-N
MW418.29 g/mol
LogP3.05
Rot. Bonds4

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

(2S)-N-[(3-bromophenyl)methyl]-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide (PubChem CID 95102665) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is (2S)-N-[(3-bromophenyl)methyl]-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3-bromophenyl)methyl]-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide
PubChem CID95102665
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Name(2S)-N-[(3-bromophenyl)methyl]-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide
SMILESCC(C)N1C(=O)[C@](C)(C(=O)NCc2cccc(Br)c2)Oc2cccnc21
InChIInChI=1S/C19H20BrN3O3/c1-12(2)23-16-15(8-5-9-21-16)26-19(3,18(23)25)17(24)22-11-13-6-4-7-14(20)10-13/h4-10,12H,11H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyTWXMARDDXGTZJW-IBGZPJMESA-N
XLogP3.05
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.05
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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Related Compounds

(2R)-N-[(4-bromophenyl)methyl]-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 95102654
4-ethyl-N-[(3-methoxyphenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 53173817
(2S)-N-(4-ethoxyphenyl)-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 95102620
4-ethyl-N-[(4-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 53173802
1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea
CID 108898870
(2S)-4-ethyl-N-[(2-methoxyphenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 95102517
N-[(3-bromophenyl)methyl]-1-methylcyclohexane-1-carboxamide
CID 104985996
4-ethyl-N-(2-ethylphenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 53173815
(2R)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 95102376
2-methylpropyl N-[(3-bromophenyl)methyl]carbamate
CID 55029076
4-ethyl-N-(3-methoxyphenyl)-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 53173784
(2S)-N-(2-ethoxyphenyl)-2,4-dimethyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 95058483

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-bromophenyl)methyl]-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide?
The IUPAC name of (2S)-N-[(3-bromophenyl)methyl]-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide (CID 95102665) is (2S)-N-[(3-bromophenyl)methyl]-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3-bromophenyl)methyl]-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3-bromophenyl)methyl]-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)NCc2cccc(Br)c2)Oc2cccnc21.
What is the InChIKey of (2S)-N-[(3-bromophenyl)methyl]-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide?
The InChIKey is TWXMARDDXGTZJW-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20BrN3O3/c1-12(2)23-16-15(8-5-9-21-16)26-19(3,18(23)25)17(24)22-11-13-6-4-7-14(20)10-13/h4-10,12H,11H2,1-3H3,(H,22,24)/t19-/m0/s1.
What are the key properties of (2S)-N-[(3-bromophenyl)methyl]-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide?
(2S)-N-[(3-bromophenyl)methyl]-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide has a molecular weight of 418.29 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-bromophenyl)methyl]-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 95102665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).