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

C25H21F2N3O3 — CID 67006663

IUPACN-[(2-cyclopropyl-4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc(F)cc2C2CC2)c2cccc(F)c2c(=O)n1Cc1ncco1
InChIInChI=1S/C25H21F2N3O3/c1-14-22(24(31)29-12-16-7-8-17(26)11-19(16)15-5-6-15)18-3-2-4-20(27)23(18)25(32)30(14)13-21-28-9-10-33-21/h2-4,7-11,15H,5-6,12-13H2,1H3,(H,29,31)
InChIKeyMJENRXZXGMCBIG-UHFFFAOYSA-N
MW449.46 g/mol
LogP4.43
Rot. Bonds6

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

N-[(2-cyclopropyl-4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 67006663) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is N-[(2-cyclopropyl-4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2-cyclopropyl-4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID67006663
Molecular FormulaC25H21F2N3O3
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC NameN-[(2-cyclopropyl-4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc(F)cc2C2CC2)c2cccc(F)c2c(=O)n1Cc1ncco1
InChIInChI=1S/C25H21F2N3O3/c1-14-22(24(31)29-12-16-7-8-17(26)11-19(16)15-5-6-15)18-3-2-4-20(27)23(18)25(32)30(14)13-21-28-9-10-33-21/h2-4,7-11,15H,5-6,12-13H2,1H3,(H,29,31)
InChIKeyMJENRXZXGMCBIG-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopropyl-4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[(2-cyclopropyl-4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide (CID 67006663) is N-[(2-cyclopropyl-4-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-4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[(2-cyclopropyl-4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide is Cc1c(C(=O)NCc2ccc(F)cc2C2CC2)c2cccc(F)c2c(=O)n1Cc1ncco1.
What is the InChIKey of N-[(2-cyclopropyl-4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is MJENRXZXGMCBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c1-14-22(24(31)29-12-16-7-8-17(26)11-19(16)15-5-6-15)18-3-2-4-20(27)23(18)25(32)30(14)13-21-28-9-10-33-21/h2-4,7-11,15H,5-6,12-13H2,1H3,(H,29,31).
What are the key properties of N-[(2-cyclopropyl-4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
N-[(2-cyclopropyl-4-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-4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 67006663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).