N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide

C26H24F2N4O3 — CID 45377934

IUPACN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
SMILESCc1nonc1Cn1c(C)c(C(=O)N[C@H](c2cccc(F)c2)C2CCC2)c2cccc(F)c2c1=O
InChIInChI=1S/C26H24F2N4O3/c1-14-21(31-35-30-14)13-32-15(2)22(19-10-5-11-20(28)23(19)26(32)34)25(33)29-24(16-6-3-7-16)17-8-4-9-18(27)12-17/h4-5,8-12,16,24H,3,6-7,13H2,1-2H3,(H,29,33)/t24-/m0/s1
InChIKeyFOROIOHUMFCCNV-DEOSSOPVSA-N
MW478.50 g/mol
LogP4.60
Rot. Bonds6

About N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide

N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide (PubChem CID 45377934) has the molecular formula C26H24F2N4O3 and a molecular weight of 478.50 g/mol. Its IUPAC name is N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
PubChem CID45377934
Molecular FormulaC26H24F2N4O3
Molecular Weight478.50 g/mol
Exact Mass478.18
IUPAC NameN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
SMILESCc1nonc1Cn1c(C)c(C(=O)N[C@H](c2cccc(F)c2)C2CCC2)c2cccc(F)c2c1=O
InChIInChI=1S/C26H24F2N4O3/c1-14-21(31-35-30-14)13-32-15(2)22(19-10-5-11-20(28)23(19)26(32)34)25(33)29-24(16-6-3-7-16)17-8-4-9-18(27)12-17/h4-5,8-12,16,24H,3,6-7,13H2,1-2H3,(H,29,33)/t24-/m0/s1
InChIKeyFOROIOHUMFCCNV-DEOSSOPVSA-N
XLogP4.60
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide (CID 45377934) is N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide is Cc1nonc1Cn1c(C)c(C(=O)N[C@H](c2cccc(F)c2)C2CCC2)c2cccc(F)c2c1=O.
What is the InChIKey of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide?
The InChIKey is FOROIOHUMFCCNV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24F2N4O3/c1-14-21(31-35-30-14)13-32-15(2)22(19-10-5-11-20(28)23(19)26(32)34)25(33)29-24(16-6-3-7-16)17-8-4-9-18(27)12-17/h4-5,8-12,16,24H,3,6-7,13H2,1-2H3,(H,29,33)/t24-/m0/s1.
What are the key properties of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide?
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide has a molecular weight of 478.50 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 45377934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).