N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,2-oxazol-3-yl)-1-oxoisoquinoline-4-carboxamide

C24H19F2N3O3 — CID 58286931

IUPACN-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,2-oxazol-3-yl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(F)c2c(=O)n1-c1ccon1
InChIInChI=1S/C24H19F2N3O3/c1-13-20(23(30)27-22(14-8-9-14)15-4-2-5-16(25)12-15)17-6-3-7-18(26)21(17)24(31)29(13)19-10-11-32-28-19/h2-7,10-12,14,22H,8-9H2,1H3,(H,27,30)/t22-/m0/s1
InChIKeySTVGKXBFQUQUOZ-QFIPXVFZSA-N
MW435.43 g/mol
LogP4.45
Rot. Bonds5

About N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,2-oxazol-3-yl)-1-oxoisoquinoline-4-carboxamide

N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,2-oxazol-3-yl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 58286931) has the molecular formula C24H19F2N3O3 and a molecular weight of 435.43 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,2-oxazol-3-yl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,2-oxazol-3-yl)-1-oxoisoquinoline-4-carboxamide
PubChem CID58286931
Molecular FormulaC24H19F2N3O3
Molecular Weight435.43 g/mol
Exact Mass435.14
IUPAC NameN-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,2-oxazol-3-yl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(F)c2c(=O)n1-c1ccon1
InChIInChI=1S/C24H19F2N3O3/c1-13-20(23(30)27-22(14-8-9-14)15-4-2-5-16(25)12-15)17-6-3-7-18(26)21(17)24(31)29(13)19-10-11-32-28-19/h2-7,10-12,14,22H,8-9H2,1H3,(H,27,30)/t22-/m0/s1
InChIKeySTVGKXBFQUQUOZ-QFIPXVFZSA-N
XLogP4.45
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,2-oxazol-3-yl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,2-oxazol-3-yl)-1-oxoisoquinoline-4-carboxamide (CID 58286931) is N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,2-oxazol-3-yl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,2-oxazol-3-yl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,2-oxazol-3-yl)-1-oxoisoquinoline-4-carboxamide is Cc1c(C(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(F)c2c(=O)n1-c1ccon1.
What is the InChIKey of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,2-oxazol-3-yl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is STVGKXBFQUQUOZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H19F2N3O3/c1-13-20(23(30)27-22(14-8-9-14)15-4-2-5-16(25)12-15)17-6-3-7-18(26)21(17)24(31)29(13)19-10-11-32-28-19/h2-7,10-12,14,22H,8-9H2,1H3,(H,27,30)/t22-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,2-oxazol-3-yl)-1-oxoisoquinoline-4-carboxamide?
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,2-oxazol-3-yl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 435.43 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,2-oxazol-3-yl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 58286931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).