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

C22H30N2O4 — CID 51598759

IUPACN-methyl-3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide
SMILESCN(C(=O)CC[C@@H]1CCCO1)C1CCC2(CC1)CNC(=O)c1ccccc1O2
InChIInChI=1S/C22H30N2O4/c1-24(20(25)9-8-17-5-4-14-27-17)16-10-12-22(13-11-16)15-23-21(26)18-6-2-3-7-19(18)28-22/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,23,26)/t16?,17-,22?/m0/s1
InChIKeySWUKOGTVTZQWRA-JQHMZKTJSA-N
MW386.49 g/mol
LogP2.91
Rot. Bonds4

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

N-methyl-3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide (PubChem CID 51598759) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is N-methyl-3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide.

Molecular Properties

Compound NameN-methyl-3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide
PubChem CID51598759
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC NameN-methyl-3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide
SMILESCN(C(=O)CC[C@@H]1CCCO1)C1CCC2(CC1)CNC(=O)c1ccccc1O2
InChIInChI=1S/C22H30N2O4/c1-24(20(25)9-8-17-5-4-14-27-17)16-10-12-22(13-11-16)15-23-21(26)18-6-2-3-7-19(18)28-22/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,23,26)/t16?,17-,22?/m0/s1
InChIKeySWUKOGTVTZQWRA-JQHMZKTJSA-N
XLogP2.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide
CID 51590523
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-(5-methyltetrazol-1-yl)-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide
CID 46973331
N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide
CID 46973309
N-(azetidin-3-yl)-N-methyl-3-(oxolan-2-yl)propanamide
CID 66187540
4-chloro-N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)benzenesulfonamide
CID 95850846
N-(1-benzylpiperidin-3-yl)-N-methyl-3-(oxolan-2-yl)propanamide
CID 136511620
1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 92587685
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-[(2S)-oxolan-2-yl]propanamide
CID 94093395
N-methyl-3-[(2S)-oxolan-2-yl]-N-(1-prop-2-enoylpiperidin-4-yl)propanamide
CID 167955736
4'-[(3S,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one
CID 92584675
N-(2-bromocyclohexyl)-N-methyl-3-(oxolan-2-yl)propanamide
CID 102638421

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide?
The IUPAC name of N-methyl-3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide (CID 51598759) is N-methyl-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 N-methyl-3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide?
The canonical SMILES for N-methyl-3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide is CN(C(=O)CC[C@@H]1CCCO1)C1CCC2(CC1)CNC(=O)c1ccccc1O2.
What is the InChIKey of N-methyl-3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide?
The InChIKey is SWUKOGTVTZQWRA-JQHMZKTJSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-24(20(25)9-8-17-5-4-14-27-17)16-10-12-22(13-11-16)15-23-21(26)18-6-2-3-7-19(18)28-22/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,23,26)/t16?,17-,22?/m0/s1.
What are the key properties of N-methyl-3-[(2S)-oxolan-2-yl]-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide?
N-methyl-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 386.49 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-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 51598759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).