6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one

C32H33ClF2N4O4S — CID 167318327

IUPAC6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one
SMILESCc1ccnc(C(C)C)c1-n1c(=O)c(S(C)(=O)=O)c(N2CCC3(CC2)CNC3)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c21
InChIInChI=1S/C32H33ClF2N4O4S/c1-17(2)26-27(18(3)8-11-37-26)39-28-19(14-20(33)23(25(28)35)24-21(34)6-5-7-22(24)40)29(30(31(39)41)44(4,42)43)38-12-9-32(10-13-38)15-36-16-32/h5-8,11,14,17,36,40H,9-10,12-13,15-16H2,1-4H3
InChIKeySULFCDVGGIWCHD-UHFFFAOYSA-N
MW643.16 g/mol
LogP5.72
Rot. Bonds5

About 6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one

6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one (PubChem CID 167318327) has the molecular formula C32H33ClF2N4O4S and a molecular weight of 643.16 g/mol. Its IUPAC name is 6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one.

Molecular Properties

Compound Name6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one
PubChem CID167318327
Molecular FormulaC32H33ClF2N4O4S
Molecular Weight643.16 g/mol
Exact Mass642.19
IUPAC Name6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one
SMILESCc1ccnc(C(C)C)c1-n1c(=O)c(S(C)(=O)=O)c(N2CCC3(CC2)CNC3)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c21
InChIInChI=1S/C32H33ClF2N4O4S/c1-17(2)26-27(18(3)8-11-37-26)39-28-19(14-20(33)23(25(28)35)24-21(34)6-5-7-22(24)40)29(30(31(39)41)44(4,42)43)38-12-9-32(10-13-38)15-36-16-32/h5-8,11,14,17,36,40H,9-10,12-13,15-16H2,1-4H3
InChIKeySULFCDVGGIWCHD-UHFFFAOYSA-N
XLogP5.72
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.16
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(4-propan-2-ylpiperazin-1-yl)quinazolin-2-one
CID 178000352
7-(3-aminonaphthalen-1-yl)-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-2-one
CID 167318020
7-bromo-6-chloro-8-fluoro-4-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one
CID 163560177
6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)quinolin-2-one
CID 167318039
4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
CID 166055760
7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one
CID 167318402
tert-butyl 6-[7-bromo-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-oxoquinolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 167318397
16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 166056112
(4S,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167621318
tris((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one);methyl thiohypofluorite
CID 167654607
bis((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);(4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167597188
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-ynoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one
CID 167318144

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one?
The IUPAC name of 6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one (CID 167318327) is 6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one.
What is the SMILES notation for 6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one?
The canonical SMILES for 6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one is Cc1ccnc(C(C)C)c1-n1c(=O)c(S(C)(=O)=O)c(N2CCC3(CC2)CNC3)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c21.
What is the InChIKey of 6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one?
The InChIKey is SULFCDVGGIWCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF2N4O4S/c1-17(2)26-27(18(3)8-11-37-26)39-28-19(14-20(33)23(25(28)35)24-21(34)6-5-7-22(24)40)29(30(31(39)41)44(4,42)43)38-12-9-32(10-13-38)15-36-16-32/h5-8,11,14,17,36,40H,9-10,12-13,15-16H2,1-4H3.
What are the key properties of 6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one?
6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one has a molecular weight of 643.16 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one is sourced from PubChem (CID 167318327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).