N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C18H23N3O4 — CID 95717248

IUPACN-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCC(C)(C)CN1C[C@@H](NC(=O)c2ccc3c(c2)OCC(=O)N3)CC1=O
InChIInChI=1S/C18H23N3O4/c1-18(2,3)10-21-8-12(7-16(21)23)19-17(24)11-4-5-13-14(6-11)25-9-15(22)20-13/h4-6,12H,7-10H2,1-3H3,(H,19,24)(H,20,22)/t12-/m0/s1
InChIKeyYZOVGHBURISQDH-LBPRGKRZSA-N
MW345.40 g/mol
LogP1.39
Rot. Bonds3

About N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 95717248) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID95717248
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC NameN-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCC(C)(C)CN1C[C@@H](NC(=O)c2ccc3c(c2)OCC(=O)N3)CC1=O
InChIInChI=1S/C18H23N3O4/c1-18(2,3)10-21-8-12(7-16(21)23)19-17(24)11-4-5-13-14(6-11)25-9-15(22)20-13/h4-6,12H,7-10H2,1-3H3,(H,19,24)(H,20,22)/t12-/m0/s1
InChIKeyYZOVGHBURISQDH-LBPRGKRZSA-N
XLogP1.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide with MolForge

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Related Compounds

N-[4-(4-tert-butylphenyl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 154868761
3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzoxazine-7-carboxamide
CID 30483275
N-[(1R,2R)-2-hydroxycyclohexyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 104927714
N-(1-hydroxypropan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418628
N-cyclopentyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 60655442
2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120696194
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 55972511
N-(2-ethylbutyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 115612739
N-(1-hydroxybutan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418065
N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 134043362
3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide
CID 51078811
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 79290683

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 95717248) is N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is CC(C)(C)CN1C[C@@H](NC(=O)c2ccc3c(c2)OCC(=O)N3)CC1=O.
What is the InChIKey of N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is YZOVGHBURISQDH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(2,3)10-21-8-12(7-16(21)23)19-17(24)11-4-5-13-14(6-11)25-9-15(22)20-13/h4-6,12H,7-10H2,1-3H3,(H,19,24)(H,20,22)/t12-/m0/s1.
What are the key properties of N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 95717248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).