N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide

C13H12F2N2O3 — CID 103770245

IUPACN-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NCC(O)C(F)F)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C13H12F2N2O3/c14-11(15)10(18)6-16-13(20)9-5-7-3-1-2-4-8(7)12(19)17-9/h1-5,10-11,18H,6H2,(H,16,20)(H,17,19)
InChIKeyPQQYSXAVUCQZNR-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.88
Rot. Bonds4

About N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide

N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 103770245) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID103770245
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC NameN-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NCC(O)C(F)F)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C13H12F2N2O3/c14-11(15)10(18)6-16-13(20)9-5-7-3-1-2-4-8(7)12(19)17-9/h1-5,10-11,18H,6H2,(H,16,20)(H,17,19)
InChIKeyPQQYSXAVUCQZNR-UHFFFAOYSA-N
XLogP0.88
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-hydroxypropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10137967
N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10139782
N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10141379
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10162782
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10183362
N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10184250
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10206007
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10278257
N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10299408
N-[1-(2-methoxyethyl)-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzamide
CID 2392995
2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-6-one;2,2,2-trifluoroacetic acid
CID 44318159
N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyheptan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 70691783

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide (CID 103770245) is N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide is O=C(NCC(O)C(F)F)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is PQQYSXAVUCQZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c14-11(15)10(18)6-16-13(20)9-5-7-3-1-2-4-8(7)12(19)17-9/h1-5,10-11,18H,6H2,(H,16,20)(H,17,19).
What are the key properties of N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide?
N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 282.25 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 103770245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).