2-cyclohexyl-9-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrolo[3,4-b]quinolin-3-one

C28H29FN4O2 — CID 46338436

IUPAC2-cyclohexyl-9-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrolo[3,4-b]quinolin-3-one
SMILESO=C(c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C28H29FN4O2/c29-22-11-5-7-13-24(22)31-14-16-32(17-15-31)27(34)25-20-10-4-6-12-23(20)30-26-21(25)18-33(28(26)35)19-8-2-1-3-9-19/h4-7,10-13,19H,1-3,8-9,14-18H2
InChIKeyYBFBFAJJBOBTGQ-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.62
Rot. Bonds3

About 2-cyclohexyl-9-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrolo[3,4-b]quinolin-3-one

2-cyclohexyl-9-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrolo[3,4-b]quinolin-3-one (PubChem CID 46338436) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-cyclohexyl-9-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrolo[3,4-b]quinolin-3-one.

Molecular Properties

Compound Name2-cyclohexyl-9-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrolo[3,4-b]quinolin-3-one
PubChem CID46338436
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Name2-cyclohexyl-9-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrolo[3,4-b]quinolin-3-one
SMILESO=C(c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C28H29FN4O2/c29-22-11-5-7-13-24(22)31-14-16-32(17-15-31)27(34)25-20-10-4-6-12-23(20)30-26-21(25)18-33(28(26)35)19-8-2-1-3-9-19/h4-7,10-13,19H,1-3,8-9,14-18H2
InChIKeyYBFBFAJJBOBTGQ-UHFFFAOYSA-N
XLogP4.62
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-9-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrolo[3,4-b]quinolin-3-one?
The IUPAC name of 2-cyclohexyl-9-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrolo[3,4-b]quinolin-3-one (CID 46338436) is 2-cyclohexyl-9-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrolo[3,4-b]quinolin-3-one.
What is the SMILES notation for 2-cyclohexyl-9-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrolo[3,4-b]quinolin-3-one?
The canonical SMILES for 2-cyclohexyl-9-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrolo[3,4-b]quinolin-3-one is O=C(c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-cyclohexyl-9-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrolo[3,4-b]quinolin-3-one?
The InChIKey is YBFBFAJJBOBTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2/c29-22-11-5-7-13-24(22)31-14-16-32(17-15-31)27(34)25-20-10-4-6-12-23(20)30-26-21(25)18-33(28(26)35)19-8-2-1-3-9-19/h4-7,10-13,19H,1-3,8-9,14-18H2.
What are the key properties of 2-cyclohexyl-9-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrolo[3,4-b]quinolin-3-one?
2-cyclohexyl-9-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrolo[3,4-b]quinolin-3-one has a molecular weight of 472.56 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-9-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrolo[3,4-b]quinolin-3-one is sourced from PubChem (CID 46338436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).