N-[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-4-(4-methylpiperazin-1-yl)benzamide

C37H36FN5O4 — CID 118722851

IUPACN-[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C37H36FN5O4/c1-40-14-16-42(17-15-40)28-10-8-24(9-11-28)35(45)39-32-20-27(21-41(2)36(32)46)29-4-3-5-33(30(29)22-44)43-13-12-25-18-26(23-6-7-23)19-31(38)34(25)37(43)47/h3-5,8-13,18-21,23,44H,6-7,14-17,22H2,1-2H3,(H,39,45)
InChIKeyBJLJQNWEMWZAPA-UHFFFAOYSA-N
MW633.72 g/mol
LogP4.87
Rot. Bonds7

About N-[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-4-(4-methylpiperazin-1-yl)benzamide

N-[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 118722851) has the molecular formula C37H36FN5O4 and a molecular weight of 633.72 g/mol. Its IUPAC name is N-[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID118722851
Molecular FormulaC37H36FN5O4
Molecular Weight633.72 g/mol
Exact Mass633.28
IUPAC NameN-[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C37H36FN5O4/c1-40-14-16-42(17-15-40)28-10-8-24(9-11-28)35(45)39-32-20-27(21-41(2)36(32)46)29-4-3-5-33(30(29)22-44)43-13-12-25-18-26(23-6-7-23)19-31(38)34(25)37(43)47/h3-5,8-13,18-21,23,44H,6-7,14-17,22H2,1-2H3,(H,39,45)
InChIKeyBJLJQNWEMWZAPA-UHFFFAOYSA-N
XLogP4.87
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.72
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-4-(4-methylpiperazin-1-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-4-(4-methylpiperazin-1-yl)benzamide (CID 118722851) is N-[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)cc2)CC1.
What is the InChIKey of N-[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is BJLJQNWEMWZAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN5O4/c1-40-14-16-42(17-15-40)28-10-8-24(9-11-28)35(45)39-32-20-27(21-41(2)36(32)46)29-4-3-5-33(30(29)22-44)43-13-12-25-18-26(23-6-7-23)19-31(38)34(25)37(43)47/h3-5,8-13,18-21,23,44H,6-7,14-17,22H2,1-2H3,(H,39,45).
What are the key properties of N-[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 633.72 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 118722851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).