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

C25H21F2N3O3 — CID 45376174

IUPACN-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)N[C@H](c2ccc(F)cc2)C2CC2)c2cccc(F)c2c(=O)n1Cc1ncco1
InChIInChI=1S/C25H21F2N3O3/c1-14-21(24(31)29-23(15-5-6-15)16-7-9-17(26)10-8-16)18-3-2-4-19(27)22(18)25(32)30(14)13-20-28-11-12-33-20/h2-4,7-12,15,23H,5-6,13H2,1H3,(H,29,31)/t23-/m0/s1
InChIKeyXKEBMDHGRPALRZ-QHCPKHFHSA-N
MW449.46 g/mol
LogP4.51
Rot. Bonds6

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

N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 45376174) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID45376174
Molecular FormulaC25H21F2N3O3
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC NameN-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1c(C(=O)N[C@H](c2ccc(F)cc2)C2CC2)c2cccc(F)c2c(=O)n1Cc1ncco1
InChIInChI=1S/C25H21F2N3O3/c1-14-21(24(31)29-23(15-5-6-15)16-7-9-17(26)10-8-16)18-3-2-4-19(27)22(18)25(32)30(14)13-20-28-11-12-33-20/h2-4,7-12,15,23H,5-6,13H2,1H3,(H,29,31)/t23-/m0/s1
InChIKeyXKEBMDHGRPALRZ-QHCPKHFHSA-N
XLogP4.51
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 ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide (CID 45376174) is N-[(S)-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-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide is Cc1c(C(=O)N[C@H](c2ccc(F)cc2)C2CC2)c2cccc(F)c2c(=O)n1Cc1ncco1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is XKEBMDHGRPALRZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c1-14-21(24(31)29-23(15-5-6-15)16-7-9-17(26)10-8-16)18-3-2-4-19(27)22(18)25(32)30(14)13-20-28-11-12-33-20/h2-4,7-12,15,23H,5-6,13H2,1H3,(H,29,31)/t23-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
N-[(S)-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 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 45376174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).