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

C22H20F2N2O2 — CID 59253073

IUPACN-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(F)c2c(=O)n1C
InChIInChI=1S/C22H20F2N2O2/c1-12-18(16-7-4-8-17(24)19(16)22(28)26(12)2)21(27)25-20(13-9-10-13)14-5-3-6-15(23)11-14/h3-8,11,13,20H,9-10H2,1-2H3,(H,25,27)/t20-/m0/s1
InChIKeyVUDRNBPCNOXXGO-FQEVSTJZSA-N
MW382.41 g/mol
LogP4.01
Rot. Bonds4

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

N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide (PubChem CID 59253073) has the molecular formula C22H20F2N2O2 and a molecular weight of 382.41 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide
PubChem CID59253073
Molecular FormulaC22H20F2N2O2
Molecular Weight382.41 g/mol
Exact Mass382.15
IUPAC NameN-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(F)c2c(=O)n1C
InChIInChI=1S/C22H20F2N2O2/c1-12-18(16-7-4-8-17(24)19(16)22(28)26(12)2)21(27)25-20(13-9-10-13)14-5-3-6-15(23)11-14/h3-8,11,13,20H,9-10H2,1-2H3,(H,25,27)/t20-/m0/s1
InChIKeyVUDRNBPCNOXXGO-FQEVSTJZSA-N
XLogP4.01
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide (CID 59253073) is N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide is Cc1c(C(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(F)c2c(=O)n1C.
What is the InChIKey of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide?
The InChIKey is VUDRNBPCNOXXGO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20F2N2O2/c1-12-18(16-7-4-8-17(24)19(16)22(28)26(12)2)21(27)25-20(13-9-10-13)14-5-3-6-15(23)11-14/h3-8,11,13,20H,9-10H2,1-2H3,(H,25,27)/t20-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide?
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide has a molecular weight of 382.41 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 59253073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).