N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide

C21H22N2O4 — CID 134051540

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
SMILESO=C(CCC1Cc2ccccc2NC1=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22N2O4/c24-20(22-16-7-8-18-19(13-16)27-11-3-10-26-18)9-6-15-12-14-4-1-2-5-17(14)23-21(15)25/h1-2,4-5,7-8,13,15H,3,6,9-12H2,(H,22,24)(H,23,25)
InChIKeyMLRYIVVQFLAHHS-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.38
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide (PubChem CID 134051540) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
PubChem CID134051540
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
SMILESO=C(CCC1Cc2ccccc2NC1=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22N2O4/c24-20(22-16-7-8-18-19(13-16)27-11-3-10-26-18)9-6-15-12-14-4-1-2-5-17(14)23-21(15)25/h1-2,4-5,7-8,13,15H,3,6,9-12H2,(H,22,24)(H,23,25)
InChIKeyMLRYIVVQFLAHHS-UHFFFAOYSA-N
XLogP3.38
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide
CID 51862890
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 16615604
N-(3-fluoro-4-methylphenyl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 26026495
N-(3-fluoro-4-methylphenyl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 42933936
N-(3-chloro-4-fluorophenyl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 26062216
2-[2-fluoro-4-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]phenyl]acetic acid
CID 122110056
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 26262421
N-(3-methoxyphenyl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 51537746
3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-(4-propylphenyl)propanamide
CID 31306923
N-(4-methyl-2-oxochromen-7-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 26262533
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 16615598
N-(5-acetamido-2-fluorophenyl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 24673978

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide (CID 134051540) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide is O=C(CCC1Cc2ccccc2NC1=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide?
The InChIKey is MLRYIVVQFLAHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-20(22-16-7-8-18-19(13-16)27-11-3-10-26-18)9-6-15-12-14-4-1-2-5-17(14)23-21(15)25/h1-2,4-5,7-8,13,15H,3,6,9-12H2,(H,22,24)(H,23,25).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide has a molecular weight of 366.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide is sourced from PubChem (CID 134051540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).