11-[3-fluoro-4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

C28H28FN5O3S — CID 162432451

IUPAC11-[3-fluoro-4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCn1c(=O)n(-c2ccccc2)c2c3cc(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)c(F)c4)[nH]c3ncc21
InChIInChI=1S/C28H28FN5O3S/c1-32-25-16-30-27-22(26(25)34(28(32)35)20-6-4-3-5-7-20)15-24(31-27)18-8-9-19(23(29)14-18)17-33-12-10-21(11-13-33)38(2,36)37/h3-9,14-16,21H,10-13,17H2,1-2H3,(H,30,31)
InChIKeyBLMQZKKUTPOQQH-UHFFFAOYSA-N
MW533.63 g/mol
LogP4.02
Rot. Bonds5

About 11-[3-fluoro-4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

11-[3-fluoro-4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 162432451) has the molecular formula C28H28FN5O3S and a molecular weight of 533.63 g/mol. Its IUPAC name is 11-[3-fluoro-4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.

Molecular Properties

Compound Name11-[3-fluoro-4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID162432451
Molecular FormulaC28H28FN5O3S
Molecular Weight533.63 g/mol
Exact Mass533.19
IUPAC Name11-[3-fluoro-4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCn1c(=O)n(-c2ccccc2)c2c3cc(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)c(F)c4)[nH]c3ncc21
InChIInChI=1S/C28H28FN5O3S/c1-32-25-16-30-27-22(26(25)34(28(32)35)20-6-4-3-5-7-20)15-24(31-27)18-8-9-19(23(29)14-18)17-33-12-10-21(11-13-33)38(2,36)37/h3-9,14-16,21H,10-13,17H2,1-2H3,(H,30,31)
InChIKeyBLMQZKKUTPOQQH-UHFFFAOYSA-N
XLogP4.02
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-[3-fluoro-4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one with MolForge

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Related Compounds

8-(4-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426618
8-(4-methoxyphenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426668
10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 162740452
2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile
CID 162426587
8-(2-methylpyrazol-3-yl)-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426582
8-[(3R)-1-acetylpyrrolidin-3-yl]-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-1-phenyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426628
1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile
CID 162432469
2-[3-fluoro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1H-benzimidazole
CID 168553765
1-[5-[5-chloro-2-[4-[(3,3-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67003373
1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one
CID 66846394
1-[(1-methylpyrrol-2-yl)methyl]-4-methylsulfonylpiperidine
CID 121183065
N-[3-[2-[3-fluoro-4-[[4-(methylamino)piperidin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465741

Frequently Asked Questions

What is the IUPAC name of 11-[3-fluoro-4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The IUPAC name of 11-[3-fluoro-4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 162432451) is 11-[3-fluoro-4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.
What is the SMILES notation for 11-[3-fluoro-4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The canonical SMILES for 11-[3-fluoro-4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is Cn1c(=O)n(-c2ccccc2)c2c3cc(-c4ccc(CN5CCC(S(C)(=O)=O)CC5)c(F)c4)[nH]c3ncc21.
What is the InChIKey of 11-[3-fluoro-4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is BLMQZKKUTPOQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3S/c1-32-25-16-30-27-22(26(25)34(28(32)35)20-6-4-3-5-7-20)15-24(31-27)18-8-9-19(23(29)14-18)17-33-12-10-21(11-13-33)38(2,36)37/h3-9,14-16,21H,10-13,17H2,1-2H3,(H,30,31).
What are the key properties of 11-[3-fluoro-4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
11-[3-fluoro-4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one has a molecular weight of 533.63 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-fluoro-4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is sourced from PubChem (CID 162432451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).