5,7-difluoro-N-[(2S)-1-oxo-1-[(3-oxo-1-pyridin-4-yl-2,4-dihydro-1H-isoquinolin-4-yl)amino]propan-2-yl]heptanamide

C24H28F2N4O3 — CID 142643532

IUPAC5,7-difluoro-N-[(2S)-1-oxo-1-[(3-oxo-1-pyridin-4-yl-2,4-dihydro-1H-isoquinolin-4-yl)amino]propan-2-yl]heptanamide
SMILESC[C@H](NC(=O)CCCC(F)CCF)C(=O)NC1C(=O)NC(c2ccncc2)c2ccccc21
InChIInChI=1S/C24H28F2N4O3/c1-15(28-20(31)8-4-5-17(26)9-12-25)23(32)30-22-19-7-3-2-6-18(19)21(29-24(22)33)16-10-13-27-14-11-16/h2-3,6-7,10-11,13-15,17,21-22H,4-5,8-9,12H2,1H3,(H,28,31)(H,29,33)(H,30,32)/t15-,17?,21?,22?/m0/s1
InChIKeyYTFKBOCPNOOIAI-FVUFIWKMSA-N
MW458.51 g/mol
LogP2.83
Rot. Bonds10

About 5,7-difluoro-N-[(2S)-1-oxo-1-[(3-oxo-1-pyridin-4-yl-2,4-dihydro-1H-isoquinolin-4-yl)amino]propan-2-yl]heptanamide

5,7-difluoro-N-[(2S)-1-oxo-1-[(3-oxo-1-pyridin-4-yl-2,4-dihydro-1H-isoquinolin-4-yl)amino]propan-2-yl]heptanamide (PubChem CID 142643532) has the molecular formula C24H28F2N4O3 and a molecular weight of 458.51 g/mol. Its IUPAC name is 5,7-difluoro-N-[(2S)-1-oxo-1-[(3-oxo-1-pyridin-4-yl-2,4-dihydro-1H-isoquinolin-4-yl)amino]propan-2-yl]heptanamide.

Molecular Properties

Compound Name5,7-difluoro-N-[(2S)-1-oxo-1-[(3-oxo-1-pyridin-4-yl-2,4-dihydro-1H-isoquinolin-4-yl)amino]propan-2-yl]heptanamide
PubChem CID142643532
Molecular FormulaC24H28F2N4O3
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name5,7-difluoro-N-[(2S)-1-oxo-1-[(3-oxo-1-pyridin-4-yl-2,4-dihydro-1H-isoquinolin-4-yl)amino]propan-2-yl]heptanamide
SMILESC[C@H](NC(=O)CCCC(F)CCF)C(=O)NC1C(=O)NC(c2ccncc2)c2ccccc21
InChIInChI=1S/C24H28F2N4O3/c1-15(28-20(31)8-4-5-17(26)9-12-25)23(32)30-22-19-7-3-2-6-18(19)21(29-24(22)33)16-10-13-27-14-11-16/h2-3,6-7,10-11,13-15,17,21-22H,4-5,8-9,12H2,1H3,(H,28,31)(H,29,33)(H,30,32)/t15-,17?,21?,22?/m0/s1
InChIKeyYTFKBOCPNOOIAI-FVUFIWKMSA-N
XLogP2.83
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5,7-difluoro-N-[(2S)-1-oxo-1-[(3-oxo-1-pyridin-4-yl-2,4-dihydro-1H-isoquinolin-4-yl)amino]propan-2-yl]heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-N-[(2S)-1-oxo-1-[(3-oxo-1-pyridin-4-yl-2,4-dihydro-1H-isoquinolin-4-yl)amino]propan-2-yl]heptanamide?
The IUPAC name of 5,7-difluoro-N-[(2S)-1-oxo-1-[(3-oxo-1-pyridin-4-yl-2,4-dihydro-1H-isoquinolin-4-yl)amino]propan-2-yl]heptanamide (CID 142643532) is 5,7-difluoro-N-[(2S)-1-oxo-1-[(3-oxo-1-pyridin-4-yl-2,4-dihydro-1H-isoquinolin-4-yl)amino]propan-2-yl]heptanamide.
What is the SMILES notation for 5,7-difluoro-N-[(2S)-1-oxo-1-[(3-oxo-1-pyridin-4-yl-2,4-dihydro-1H-isoquinolin-4-yl)amino]propan-2-yl]heptanamide?
The canonical SMILES for 5,7-difluoro-N-[(2S)-1-oxo-1-[(3-oxo-1-pyridin-4-yl-2,4-dihydro-1H-isoquinolin-4-yl)amino]propan-2-yl]heptanamide is C[C@H](NC(=O)CCCC(F)CCF)C(=O)NC1C(=O)NC(c2ccncc2)c2ccccc21.
What is the InChIKey of 5,7-difluoro-N-[(2S)-1-oxo-1-[(3-oxo-1-pyridin-4-yl-2,4-dihydro-1H-isoquinolin-4-yl)amino]propan-2-yl]heptanamide?
The InChIKey is YTFKBOCPNOOIAI-FVUFIWKMSA-N. The full InChI is InChI=1S/C24H28F2N4O3/c1-15(28-20(31)8-4-5-17(26)9-12-25)23(32)30-22-19-7-3-2-6-18(19)21(29-24(22)33)16-10-13-27-14-11-16/h2-3,6-7,10-11,13-15,17,21-22H,4-5,8-9,12H2,1H3,(H,28,31)(H,29,33)(H,30,32)/t15-,17?,21?,22?/m0/s1.
What are the key properties of 5,7-difluoro-N-[(2S)-1-oxo-1-[(3-oxo-1-pyridin-4-yl-2,4-dihydro-1H-isoquinolin-4-yl)amino]propan-2-yl]heptanamide?
5,7-difluoro-N-[(2S)-1-oxo-1-[(3-oxo-1-pyridin-4-yl-2,4-dihydro-1H-isoquinolin-4-yl)amino]propan-2-yl]heptanamide has a molecular weight of 458.51 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-N-[(2S)-1-oxo-1-[(3-oxo-1-pyridin-4-yl-2,4-dihydro-1H-isoquinolin-4-yl)amino]propan-2-yl]heptanamide is sourced from PubChem (CID 142643532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).