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

C25H21F2N3O3 — CID 45376307

IUPACN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
SMILESO=C(N[C@H](c1cccc(F)c1)C1CCC1)c1cn(Cc2ncco2)c(=O)c2c(F)cccc12
InChIInChI=1S/C25H21F2N3O3/c26-17-7-2-6-16(12-17)23(15-4-1-5-15)29-24(31)19-13-30(14-21-28-10-11-33-21)25(32)22-18(19)8-3-9-20(22)27/h2-3,6-13,15,23H,1,4-5,14H2,(H,29,31)/t23-/m0/s1
InChIKeyKQZYANAQSQFSAO-QHCPKHFHSA-N
MW449.46 g/mol
LogP4.59
Rot. Bonds6

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

N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 45376307) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID45376307
Molecular FormulaC25H21F2N3O3
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC NameN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
SMILESO=C(N[C@H](c1cccc(F)c1)C1CCC1)c1cn(Cc2ncco2)c(=O)c2c(F)cccc12
InChIInChI=1S/C25H21F2N3O3/c26-17-7-2-6-16(12-17)23(15-4-1-5-15)29-24(31)19-13-30(14-21-28-10-11-33-21)25(32)22-18(19)8-3-9-20(22)27/h2-3,6-13,15,23H,1,4-5,14H2,(H,29,31)/t23-/m0/s1
InChIKeyKQZYANAQSQFSAO-QHCPKHFHSA-N
XLogP4.59
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.59
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-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide (CID 45376307) is N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide is O=C(N[C@H](c1cccc(F)c1)C1CCC1)c1cn(Cc2ncco2)c(=O)c2c(F)cccc12.
What is the InChIKey of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is KQZYANAQSQFSAO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c26-17-7-2-6-16(12-17)23(15-4-1-5-15)29-24(31)19-13-30(14-21-28-10-11-33-21)25(32)22-18(19)8-3-9-20(22)27/h2-3,6-13,15,23H,1,4-5,14H2,(H,29,31)/t23-/m0/s1.
What are the key properties of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 4.59, 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-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 45376307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).