3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide

C21H28N2O4 — CID 51590523

IUPAC3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide
SMILESO=C(CC[C@@H]1CCCO1)NC1CCC2(CC1)CNC(=O)c1ccccc1O2
InChIInChI=1S/C21H28N2O4/c24-19(8-7-16-4-3-13-26-16)23-15-9-11-21(12-10-15)14-22-20(25)17-5-1-2-6-18(17)27-21/h1-2,5-6,15-16H,3-4,7-14H2,(H,22,25)(H,23,24)/t15?,16-,21?/m0/s1
InChIKeyJCQDVWXAIQKFJX-TZQQIIETSA-N
MW372.47 g/mol
LogP2.57
Rot. Bonds4

About 3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide

3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide (PubChem CID 51590523) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide.

Molecular Properties

Compound Name3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide
PubChem CID51590523
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide
SMILESO=C(CC[C@@H]1CCCO1)NC1CCC2(CC1)CNC(=O)c1ccccc1O2
InChIInChI=1S/C21H28N2O4/c24-19(8-7-16-4-3-13-26-16)23-15-9-11-21(12-10-15)14-22-20(25)17-5-1-2-6-18(17)27-21/h1-2,5-6,15-16H,3-4,7-14H2,(H,22,25)(H,23,24)/t15?,16-,21?/m0/s1
InChIKeyJCQDVWXAIQKFJX-TZQQIIETSA-N
XLogP2.57
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2R)-oxolan-2-yl]methoxy]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)acetamide
CID 92576036
N-methyl-3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide
CID 51598759
N-(4-oxocyclohexyl)-3-(oxolan-2-yl)propanamide
CID 65155572
N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide
CID 46973309
3-(oxan-2-yl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119386884
N-(4-methylcyclohexyl)-3-[(2R)-oxolan-2-yl]propanamide
CID 51728648
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(oxolan-2-yl)propanamide
CID 103816964
3-[(2S)-oxolan-2-yl]-N-pyridin-2-ylpropanamide
CID 51938440
N-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-3-[(2R)-oxolan-2-yl]propanamide
CID 94824555
N-[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]-3-[(2R)-oxolan-2-yl]propanamide
CID 94824556
N-(2-oxoazepan-3-yl)-3-(oxolan-2-yl)propanamide
CID 47031038
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(oxan-2-yl)propanamide
CID 63952367

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide?
The IUPAC name of 3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide (CID 51590523) is 3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide.
What is the SMILES notation for 3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide?
The canonical SMILES for 3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide is O=C(CC[C@@H]1CCCO1)NC1CCC2(CC1)CNC(=O)c1ccccc1O2.
What is the InChIKey of 3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide?
The InChIKey is JCQDVWXAIQKFJX-TZQQIIETSA-N. The full InChI is InChI=1S/C21H28N2O4/c24-19(8-7-16-4-3-13-26-16)23-15-9-11-21(12-10-15)14-22-20(25)17-5-1-2-6-18(17)27-21/h1-2,5-6,15-16H,3-4,7-14H2,(H,22,25)(H,23,24)/t15?,16-,21?/m0/s1.
What are the key properties of 3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide?
3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide has a molecular weight of 372.47 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide is sourced from PubChem (CID 51590523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).