5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide

C36H43FN4O5 — CID 118454804

IUPAC5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
SMILESC[C@H]1CC(=O)N(Cc2cc(F)c(C(=O)NC3CCN(C4CCOCC4)CC3)cc2Oc2ccc3c(=O)n(C4CCC4)ccc3c2)C1
InChIInChI=1S/C36H43FN4O5/c1-23-17-34(42)40(21-23)22-25-19-32(37)31(35(43)38-26-8-12-39(13-9-26)27-10-15-45-16-11-27)20-33(25)46-29-5-6-30-24(18-29)7-14-41(36(30)44)28-3-2-4-28/h5-7,14,18-20,23,26-28H,2-4,8-13,15-17,21-22H2,1H3,(H,38,43)/t23-/m0/s1
InChIKeyPUJGQVNUDCASRY-QHCPKHFHSA-N
MW630.76 g/mol
LogP5.40
Rot. Bonds8

About 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide

5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide (PubChem CID 118454804) has the molecular formula C36H43FN4O5 and a molecular weight of 630.76 g/mol. Its IUPAC name is 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
PubChem CID118454804
Molecular FormulaC36H43FN4O5
Molecular Weight630.76 g/mol
Exact Mass630.32
IUPAC Name5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
SMILESC[C@H]1CC(=O)N(Cc2cc(F)c(C(=O)NC3CCN(C4CCOCC4)CC3)cc2Oc2ccc3c(=O)n(C4CCC4)ccc3c2)C1
InChIInChI=1S/C36H43FN4O5/c1-23-17-34(42)40(21-23)22-25-19-32(37)31(35(43)38-26-8-12-39(13-9-26)27-10-15-45-16-11-27)20-33(25)46-29-5-6-30-24(18-29)7-14-41(36(30)44)28-3-2-4-28/h5-7,14,18-20,23,26-28H,2-4,8-13,15-17,21-22H2,1H3,(H,38,43)/t23-/m0/s1
InChIKeyPUJGQVNUDCASRY-QHCPKHFHSA-N
XLogP5.40
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?
The IUPAC name of 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide (CID 118454804) is 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide.
What is the SMILES notation for 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?
The canonical SMILES for 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide is C[C@H]1CC(=O)N(Cc2cc(F)c(C(=O)NC3CCN(C4CCOCC4)CC3)cc2Oc2ccc3c(=O)n(C4CCC4)ccc3c2)C1.
What is the InChIKey of 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?
The InChIKey is PUJGQVNUDCASRY-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H43FN4O5/c1-23-17-34(42)40(21-23)22-25-19-32(37)31(35(43)38-26-8-12-39(13-9-26)27-10-15-45-16-11-27)20-33(25)46-29-5-6-30-24(18-29)7-14-41(36(30)44)28-3-2-4-28/h5-7,14,18-20,23,26-28H,2-4,8-13,15-17,21-22H2,1H3,(H,38,43)/t23-/m0/s1.
What are the key properties of 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?
5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide has a molecular weight of 630.76 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclobutyl-1-oxoisoquinolin-6-yl)oxy-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 118454804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).