1'-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]spiro[2H-indene-3,4'-piperidine]-1-one

C28H29FN4O4S — CID 142581341

IUPAC1'-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]spiro[2H-indene-3,4'-piperidine]-1-one
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC3(CC2)CC(=O)c2ccccc23)CC1
InChIInChI=1S/C28H29FN4O4S/c1-38(36,37)33-14-12-32(13-15-33)27(35)22-18-30-24-7-6-19(29)16-21(24)26(22)31-10-8-28(9-11-31)17-25(34)20-4-2-3-5-23(20)28/h2-7,16,18H,8-15,17H2,1H3
InChIKeyUTEIFKCBKHHRHK-UHFFFAOYSA-N
MW536.63 g/mol
LogP3.22
Rot. Bonds3

About 1'-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]spiro[2H-indene-3,4'-piperidine]-1-one

1'-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]spiro[2H-indene-3,4'-piperidine]-1-one (PubChem CID 142581341) has the molecular formula C28H29FN4O4S and a molecular weight of 536.63 g/mol. Its IUPAC name is 1'-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]spiro[2H-indene-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]spiro[2H-indene-3,4'-piperidine]-1-one
PubChem CID142581341
Molecular FormulaC28H29FN4O4S
Molecular Weight536.63 g/mol
Exact Mass536.19
IUPAC Name1'-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]spiro[2H-indene-3,4'-piperidine]-1-one
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC3(CC2)CC(=O)c2ccccc23)CC1
InChIInChI=1S/C28H29FN4O4S/c1-38(36,37)33-14-12-32(13-15-33)27(35)22-18-30-24-7-6-19(29)16-21(24)26(22)31-10-8-28(9-11-31)17-25(34)20-4-2-3-5-23(20)28/h2-7,16,18H,8-15,17H2,1H3
InChIKeyUTEIFKCBKHHRHK-UHFFFAOYSA-N
XLogP3.22
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]spiro[2H-indene-3,4'-piperidine]-1-one?
The IUPAC name of 1'-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]spiro[2H-indene-3,4'-piperidine]-1-one (CID 142581341) is 1'-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]spiro[2H-indene-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]spiro[2H-indene-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]spiro[2H-indene-3,4'-piperidine]-1-one is CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC3(CC2)CC(=O)c2ccccc23)CC1.
What is the InChIKey of 1'-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]spiro[2H-indene-3,4'-piperidine]-1-one?
The InChIKey is UTEIFKCBKHHRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4S/c1-38(36,37)33-14-12-32(13-15-33)27(35)22-18-30-24-7-6-19(29)16-21(24)26(22)31-10-8-28(9-11-31)17-25(34)20-4-2-3-5-23(20)28/h2-7,16,18H,8-15,17H2,1H3.
What are the key properties of 1'-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]spiro[2H-indene-3,4'-piperidine]-1-one?
1'-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]spiro[2H-indene-3,4'-piperidine]-1-one has a molecular weight of 536.63 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]spiro[2H-indene-3,4'-piperidine]-1-one is sourced from PubChem (CID 142581341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).