N-[(S)-cyclobutyl-(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide

C26H22F3N3O3 — CID 45376305

IUPACN-[(S)-cyclobutyl-(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)N[C@H](c2cc(F)cc(F)c2)C2CCC2)c2cccc(F)c2c(=O)n1Cc1ncco1
InChIInChI=1S/C26H22F3N3O3/c1-14-22(25(33)31-24(15-4-2-5-15)16-10-17(27)12-18(28)11-16)19-6-3-7-20(29)23(19)26(34)32(14)13-21-30-8-9-35-21/h3,6-12,15,24H,2,4-5,13H2,1H3,(H,31,33)/t24-/m0/s1
InChIKeyGLCXSULMQVQGQB-DEOSSOPVSA-N
MW481.47 g/mol
LogP5.03
Rot. Bonds6

About N-[(S)-cyclobutyl-(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide

N-[(S)-cyclobutyl-(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 45376305) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is N-[(S)-cyclobutyl-(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclobutyl-(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID45376305
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC NameN-[(S)-cyclobutyl-(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)N[C@H](c2cc(F)cc(F)c2)C2CCC2)c2cccc(F)c2c(=O)n1Cc1ncco1
InChIInChI=1S/C26H22F3N3O3/c1-14-22(25(33)31-24(15-4-2-5-15)16-10-17(27)12-18(28)11-16)19-6-3-7-20(29)23(19)26(34)32(14)13-21-30-8-9-35-21/h3,6-12,15,24H,2,4-5,13H2,1H3,(H,31,33)/t24-/m0/s1
InChIKeyGLCXSULMQVQGQB-DEOSSOPVSA-N
XLogP5.03
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclobutyl-(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[(S)-cyclobutyl-(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide (CID 45376305) is N-[(S)-cyclobutyl-(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(S)-cyclobutyl-(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[(S)-cyclobutyl-(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide is Cc1c(C(=O)N[C@H](c2cc(F)cc(F)c2)C2CCC2)c2cccc(F)c2c(=O)n1Cc1ncco1.
What is the InChIKey of N-[(S)-cyclobutyl-(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is GLCXSULMQVQGQB-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c1-14-22(25(33)31-24(15-4-2-5-15)16-10-17(27)12-18(28)11-16)19-6-3-7-20(29)23(19)26(34)32(14)13-21-30-8-9-35-21/h3,6-12,15,24H,2,4-5,13H2,1H3,(H,31,33)/t24-/m0/s1.
What are the key properties of N-[(S)-cyclobutyl-(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
N-[(S)-cyclobutyl-(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 481.47 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclobutyl-(3,5-difluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 45376305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).