(2S)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide

C16H19N3O3 — CID 126443130

IUPAC(2S)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide
SMILESCC(C)[C@H]1C=CCN1C(=O)Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C16H19N3O3/c1-10(2)13-4-3-7-19(13)16(21)17-11-5-6-12-14(8-11)22-9-15(20)18-12/h3-6,8,10,13H,7,9H2,1-2H3,(H,17,21)(H,18,20)/t13-/m1/s1
InChIKeySCTUHKZWDLNNKS-CYBMUJFWSA-N
MW301.35 g/mol
LogP2.45
Rot. Bonds2

About (2S)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide

(2S)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide (PubChem CID 126443130) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (2S)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide
PubChem CID126443130
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(2S)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide
SMILESCC(C)[C@H]1C=CCN1C(=O)Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C16H19N3O3/c1-10(2)13-4-3-7-19(13)16(21)17-11-5-6-12-14(8-11)22-9-15(20)18-12/h3-6,8,10,13H,7,9H2,1-2H3,(H,17,21)(H,18,20)/t13-/m1/s1
InChIKeySCTUHKZWDLNNKS-CYBMUJFWSA-N
XLogP2.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyrrolidin-1-ylpropanamide
CID 110226362
(2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide
CID 125156301
1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893078
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-propan-2-yloxybenzamide
CID 110493154
trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 95391684
1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893346
N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide;hydrochloride
CID 119279070
1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893280
1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea
CID 154754509
4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide
CID 119704209
2-amino-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pentanamide;hydrochloride
CID 119279078
1-[1-(1-benzofuran-2-yl)ethyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893273

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of (2S)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide (CID 126443130) is (2S)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for (2S)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for (2S)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide is CC(C)[C@H]1C=CCN1C(=O)Nc1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of (2S)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is SCTUHKZWDLNNKS-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-10(2)13-4-3-7-19(13)16(21)17-11-5-6-12-14(8-11)22-9-15(20)18-12/h3-6,8,10,13H,7,9H2,1-2H3,(H,17,21)(H,18,20)/t13-/m1/s1.
What are the key properties of (2S)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide?
(2S)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 126443130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).