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

C25H21F2N3O3 — CID 67006392

IUPACN-[(2-cyclopropyl-3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)NCc2cccc(F)c2C2CC2)c2cccc(F)c2c(=O)n1Cc1ncco1
InChIInChI=1S/C25H21F2N3O3/c1-14-21(24(31)29-12-16-4-2-6-18(26)22(16)15-8-9-15)17-5-3-7-19(27)23(17)25(32)30(14)13-20-28-10-11-33-20/h2-7,10-11,15H,8-9,12-13H2,1H3,(H,29,31)
InChIKeyKQAXEUGTNGDLGT-UHFFFAOYSA-N
MW449.46 g/mol
LogP4.43
Rot. Bonds6

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

N-[(2-cyclopropyl-3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 67006392) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is N-[(2-cyclopropyl-3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2-cyclopropyl-3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID67006392
Molecular FormulaC25H21F2N3O3
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC NameN-[(2-cyclopropyl-3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)NCc2cccc(F)c2C2CC2)c2cccc(F)c2c(=O)n1Cc1ncco1
InChIInChI=1S/C25H21F2N3O3/c1-14-21(24(31)29-12-16-4-2-6-18(26)22(16)15-8-9-15)17-5-3-7-19(27)23(17)25(32)30(14)13-20-28-10-11-33-20/h2-7,10-11,15H,8-9,12-13H2,1H3,(H,29,31)
InChIKeyKQAXEUGTNGDLGT-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopropyl-3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[(2-cyclopropyl-3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide (CID 67006392) is N-[(2-cyclopropyl-3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(2-cyclopropyl-3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[(2-cyclopropyl-3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide is Cc1c(C(=O)NCc2cccc(F)c2C2CC2)c2cccc(F)c2c(=O)n1Cc1ncco1.
What is the InChIKey of N-[(2-cyclopropyl-3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is KQAXEUGTNGDLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c1-14-21(24(31)29-12-16-4-2-6-18(26)22(16)15-8-9-15)17-5-3-7-19(27)23(17)25(32)30(14)13-20-28-10-11-33-20/h2-7,10-11,15H,8-9,12-13H2,1H3,(H,29,31).
What are the key properties of N-[(2-cyclopropyl-3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
N-[(2-cyclopropyl-3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopropyl-3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 67006392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).