4-[[3-[2,2-dimethyl-4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C41H38FN9O4 — CID 175559659

IUPAC4-[[3-[2,2-dimethyl-4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)C(C)(C)C5)ccc34)n2)cn1
InChIInChI=1S/C41H38FN9O4/c1-41(2)25-49(16-17-50(41)40(54)32-20-26(8-11-33(32)42)21-36-29-6-4-5-7-30(29)39(53)46-45-36)28-9-10-31-35(22-28)43-15-14-37(31)55-19-18-51-38(52)13-12-34(47-51)27-23-44-48(3)24-27/h4-15,20,22-24H,16-19,21,25H2,1-3H3,(H,46,53)
InChIKeyYOQYMHLAOMANPZ-UHFFFAOYSA-N
MW739.81 g/mol
LogP4.98
Rot. Bonds9

About 4-[[3-[2,2-dimethyl-4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[2,2-dimethyl-4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 175559659) has the molecular formula C41H38FN9O4 and a molecular weight of 739.81 g/mol. Its IUPAC name is 4-[[3-[2,2-dimethyl-4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[2,2-dimethyl-4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID175559659
Molecular FormulaC41H38FN9O4
Molecular Weight739.81 g/mol
Exact Mass739.30
IUPAC Name4-[[3-[2,2-dimethyl-4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)C(C)(C)C5)ccc34)n2)cn1
InChIInChI=1S/C41H38FN9O4/c1-41(2)25-49(16-17-50(41)40(54)32-20-26(8-11-33(32)42)21-36-29-6-4-5-7-30(29)39(53)46-45-36)28-9-10-31-35(22-28)43-15-14-37(31)55-19-18-51-38(52)13-12-34(47-51)27-23-44-48(3)24-27/h4-15,20,22-24H,16-19,21,25H2,1-3H3,(H,46,53)
InChIKeyYOQYMHLAOMANPZ-UHFFFAOYSA-N
XLogP4.98
TPSA144.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.81
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[[3-[2,2-dimethyl-4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2,2-dimethyl-4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[2,2-dimethyl-4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 175559659) is 4-[[3-[2,2-dimethyl-4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[2,2-dimethyl-4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[2,2-dimethyl-4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)C(C)(C)C5)ccc34)n2)cn1.
What is the InChIKey of 4-[[3-[2,2-dimethyl-4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is YOQYMHLAOMANPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38FN9O4/c1-41(2)25-49(16-17-50(41)40(54)32-20-26(8-11-33(32)42)21-36-29-6-4-5-7-30(29)39(53)46-45-36)28-9-10-31-35(22-28)43-15-14-37(31)55-19-18-51-38(52)13-12-34(47-51)27-23-44-48(3)24-27/h4-15,20,22-24H,16-19,21,25H2,1-3H3,(H,46,53).
What are the key properties of 4-[[3-[2,2-dimethyl-4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[2,2-dimethyl-4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 739.81 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2,2-dimethyl-4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 175559659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).