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

C26H23F2N3O3 — CID 45377932

IUPACN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-4-ylmethyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)N[C@H](c2cccc(F)c2)C2CCC2)c2cccc(F)c2c(=O)n1Cc1cocn1
InChIInChI=1S/C26H23F2N3O3/c1-15-22(25(32)30-24(16-5-2-6-16)17-7-3-8-18(27)11-17)20-9-4-10-21(28)23(20)26(33)31(15)12-19-13-34-14-29-19/h3-4,7-11,13-14,16,24H,2,5-6,12H2,1H3,(H,30,32)/t24-/m0/s1
InChIKeyKSJGKVZEDPTPIZ-DEOSSOPVSA-N
MW463.48 g/mol
LogP4.90
Rot. Bonds6

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

N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-4-ylmethyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 45377932) has the molecular formula C26H23F2N3O3 and a molecular weight of 463.48 g/mol. Its IUPAC name is N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-4-ylmethyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-4-ylmethyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID45377932
Molecular FormulaC26H23F2N3O3
Molecular Weight463.48 g/mol
Exact Mass463.17
IUPAC NameN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-4-ylmethyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)N[C@H](c2cccc(F)c2)C2CCC2)c2cccc(F)c2c(=O)n1Cc1cocn1
InChIInChI=1S/C26H23F2N3O3/c1-15-22(25(32)30-24(16-5-2-6-16)17-7-3-8-18(27)11-17)20-9-4-10-21(28)23(20)26(33)31(15)12-19-13-34-14-29-19/h3-4,7-11,13-14,16,24H,2,5-6,12H2,1H3,(H,30,32)/t24-/m0/s1
InChIKeyKSJGKVZEDPTPIZ-DEOSSOPVSA-N
XLogP4.90
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-4-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-4-ylmethyl)-1-oxoisoquinoline-4-carboxamide (CID 45377932) is N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-4-ylmethyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-4-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-4-ylmethyl)-1-oxoisoquinoline-4-carboxamide is Cc1c(C(=O)N[C@H](c2cccc(F)c2)C2CCC2)c2cccc(F)c2c(=O)n1Cc1cocn1.
What is the InChIKey of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-4-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is KSJGKVZEDPTPIZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23F2N3O3/c1-15-22(25(32)30-24(16-5-2-6-16)17-7-3-8-18(27)11-17)20-9-4-10-21(28)23(20)26(33)31(15)12-19-13-34-14-29-19/h3-4,7-11,13-14,16,24H,2,5-6,12H2,1H3,(H,30,32)/t24-/m0/s1.
What are the key properties of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-4-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-4-ylmethyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 463.48 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-4-ylmethyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 45377932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).