8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one

C25H31F2N5O4 — CID 86767194

IUPAC8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one
SMILESCOCC(F)(F)CN1CCN(C(=O)C2C=C3C(=NC(=O)c4cnn(C5CCOCC5)c43)C=C2C)CC1
InChIInChI=1S/C25H31F2N5O4/c1-16-11-21-19(22-20(23(33)29-21)13-28-32(22)17-3-9-36-10-4-17)12-18(16)24(34)31-7-5-30(6-8-31)14-25(26,27)15-35-2/h11-13,17-18H,3-10,14-15H2,1-2H3
InChIKeyLLFJJSWYMPKWRJ-UHFFFAOYSA-N
MW503.55 g/mol
LogP2.21
Rot. Bonds6

About 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one

8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 86767194) has the molecular formula C25H31F2N5O4 and a molecular weight of 503.55 g/mol. Its IUPAC name is 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one
PubChem CID86767194
Molecular FormulaC25H31F2N5O4
Molecular Weight503.55 g/mol
Exact Mass503.23
IUPAC Name8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one
SMILESCOCC(F)(F)CN1CCN(C(=O)C2C=C3C(=NC(=O)c4cnn(C5CCOCC5)c43)C=C2C)CC1
InChIInChI=1S/C25H31F2N5O4/c1-16-11-21-19(22-20(23(33)29-21)13-28-32(22)17-3-9-36-10-4-17)12-18(16)24(34)31-7-5-30(6-8-31)14-25(26,27)15-35-2/h11-13,17-18H,3-10,14-15H2,1-2H3
InChIKeyLLFJJSWYMPKWRJ-UHFFFAOYSA-N
XLogP2.21
TPSA89.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one?
The IUPAC name of 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one (CID 86767194) is 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one is COCC(F)(F)CN1CCN(C(=O)C2C=C3C(=NC(=O)c4cnn(C5CCOCC5)c43)C=C2C)CC1.
What is the InChIKey of 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is LLFJJSWYMPKWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O4/c1-16-11-21-19(22-20(23(33)29-21)13-28-32(22)17-3-9-36-10-4-17)12-18(16)24(34)31-7-5-30(6-8-31)14-25(26,27)15-35-2/h11-13,17-18H,3-10,14-15H2,1-2H3.
What are the key properties of 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one?
8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 503.55 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 86767194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).