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

C34H39F2N5O3 — CID 45376439

IUPAC3-[(4-tert-butylpiperazin-1-yl)methyl]-N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
SMILESCC(C)(C)N1CCN(Cc2c(C(=O)N[C@H](c3cccc(F)c3)C3CCC3)c3cccc(F)c3c(=O)n2Cc2ncco2)CC1
InChIInChI=1S/C34H39F2N5O3/c1-34(2,3)40-16-14-39(15-17-40)20-27-30(32(42)38-31(22-7-4-8-22)23-9-5-10-24(35)19-23)25-11-6-12-26(36)29(25)33(43)41(27)21-28-37-13-18-44-28/h5-6,9-13,18-19,22,31H,4,7-8,14-17,20-21H2,1-3H3,(H,38,42)/t31-/m0/s1
InChIKeySPGPAFIPYGJKGN-HKBQPEDESA-N
MW603.71 g/mol
LogP5.50
Rot. Bonds8

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

3-[(4-tert-butylpiperazin-1-yl)methyl]-N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 45376439) has the molecular formula C34H39F2N5O3 and a molecular weight of 603.71 g/mol. Its IUPAC name is 3-[(4-tert-butylpiperazin-1-yl)methyl]-N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[(4-tert-butylpiperazin-1-yl)methyl]-N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID45376439
Molecular FormulaC34H39F2N5O3
Molecular Weight603.71 g/mol
Exact Mass603.30
IUPAC Name3-[(4-tert-butylpiperazin-1-yl)methyl]-N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide
SMILESCC(C)(C)N1CCN(Cc2c(C(=O)N[C@H](c3cccc(F)c3)C3CCC3)c3cccc(F)c3c(=O)n2Cc2ncco2)CC1
InChIInChI=1S/C34H39F2N5O3/c1-34(2,3)40-16-14-39(15-17-40)20-27-30(32(42)38-31(22-7-4-8-22)23-9-5-10-24(35)19-23)25-11-6-12-26(36)29(25)33(43)41(27)21-28-37-13-18-44-28/h5-6,9-13,18-19,22,31H,4,7-8,14-17,20-21H2,1-3H3,(H,38,42)/t31-/m0/s1
InChIKeySPGPAFIPYGJKGN-HKBQPEDESA-N
XLogP5.50
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.71
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylpiperazin-1-yl)methyl]-N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 3-[(4-tert-butylpiperazin-1-yl)methyl]-N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide (CID 45376439) is 3-[(4-tert-butylpiperazin-1-yl)methyl]-N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 3-[(4-tert-butylpiperazin-1-yl)methyl]-N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 3-[(4-tert-butylpiperazin-1-yl)methyl]-N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide is CC(C)(C)N1CCN(Cc2c(C(=O)N[C@H](c3cccc(F)c3)C3CCC3)c3cccc(F)c3c(=O)n2Cc2ncco2)CC1.
What is the InChIKey of 3-[(4-tert-butylpiperazin-1-yl)methyl]-N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is SPGPAFIPYGJKGN-HKBQPEDESA-N. The full InChI is InChI=1S/C34H39F2N5O3/c1-34(2,3)40-16-14-39(15-17-40)20-27-30(32(42)38-31(22-7-4-8-22)23-9-5-10-24(35)19-23)25-11-6-12-26(36)29(25)33(43)41(27)21-28-37-13-18-44-28/h5-6,9-13,18-19,22,31H,4,7-8,14-17,20-21H2,1-3H3,(H,38,42)/t31-/m0/s1.
What are the key properties of 3-[(4-tert-butylpiperazin-1-yl)methyl]-N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide?
3-[(4-tert-butylpiperazin-1-yl)methyl]-N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 603.71 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylpiperazin-1-yl)methyl]-N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 45376439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).