3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide

C24H28N2O3 — CID 40896337

IUPAC3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide
SMILESC[C@@H]1Oc2ccccc2N(CCC(=O)NCC2(c3ccccc3)CCCC2)C1=O
InChIInChI=1S/C24H28N2O3/c1-18-23(28)26(20-11-5-6-12-21(20)29-18)16-13-22(27)25-17-24(14-7-8-15-24)19-9-3-2-4-10-19/h2-6,9-12,18H,7-8,13-17H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyCFSSQCAWZLMRDX-SFHVURJKSA-N
MW392.50 g/mol
LogP3.82
Rot. Bonds6

About 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide

3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide (PubChem CID 40896337) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide
PubChem CID40896337
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide
SMILESC[C@@H]1Oc2ccccc2N(CCC(=O)NCC2(c3ccccc3)CCCC2)C1=O
InChIInChI=1S/C24H28N2O3/c1-18-23(28)26(20-11-5-6-12-21(20)29-18)16-13-22(27)25-17-24(14-7-8-15-24)19-9-3-2-4-10-19/h2-6,9-12,18H,7-8,13-17H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyCFSSQCAWZLMRDX-SFHVURJKSA-N
XLogP3.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylcyclopropyl)methyl]propanamide
CID 17440991
1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 56809721
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 24597399
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17432260
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 55452694
N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 120830439
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 27660476
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-oxopiperidin-3-yl)propanamide
CID 71935640
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide
CID 51079032
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 94173628

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide?
The IUPAC name of 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide (CID 40896337) is 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide.
What is the SMILES notation for 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide?
The canonical SMILES for 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide is C[C@@H]1Oc2ccccc2N(CCC(=O)NCC2(c3ccccc3)CCCC2)C1=O.
What is the InChIKey of 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide?
The InChIKey is CFSSQCAWZLMRDX-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-18-23(28)26(20-11-5-6-12-21(20)29-18)16-13-22(27)25-17-24(14-7-8-15-24)19-9-3-2-4-10-19/h2-6,9-12,18H,7-8,13-17H2,1H3,(H,25,27)/t18-/m0/s1.
What are the key properties of 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide?
3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide has a molecular weight of 392.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide is sourced from PubChem (CID 40896337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).