1-[(8S)-8-(4-fluoro-2-methylphenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one

C23H24FN3O2 — CID 71044723

IUPAC1-[(8S)-8-(4-fluoro-2-methylphenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one
SMILESCc1nc2c3c(c(N4CCCCC4=O)cc2[nH]1)CC[C@@H](c1ccc(F)cc1C)O3
InChIInChI=1S/C23H24FN3O2/c1-13-11-15(24)6-7-16(13)20-9-8-17-19(27-10-4-3-5-21(27)28)12-18-22(23(17)29-20)26-14(2)25-18/h6-7,11-12,20H,3-5,8-10H2,1-2H3,(H,25,26)/t20-/m0/s1
InChIKeyJZDXMQFGQFCWFJ-FQEVSTJZSA-N
MW393.46 g/mol
LogP4.90
Rot. Bonds2

About 1-[(8S)-8-(4-fluoro-2-methylphenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one

1-[(8S)-8-(4-fluoro-2-methylphenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one (PubChem CID 71044723) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-[(8S)-8-(4-fluoro-2-methylphenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(8S)-8-(4-fluoro-2-methylphenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one
PubChem CID71044723
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name1-[(8S)-8-(4-fluoro-2-methylphenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one
SMILESCc1nc2c3c(c(N4CCCCC4=O)cc2[nH]1)CC[C@@H](c1ccc(F)cc1C)O3
InChIInChI=1S/C23H24FN3O2/c1-13-11-15(24)6-7-16(13)20-9-8-17-19(27-10-4-3-5-21(27)28)12-18-22(23(17)29-20)26-14(2)25-18/h6-7,11-12,20H,3-5,8-10H2,1-2H3,(H,25,26)/t20-/m0/s1
InChIKeyJZDXMQFGQFCWFJ-FQEVSTJZSA-N
XLogP4.90
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(8S)-8-(2-fluorophenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one
CID 71044725
1-[(8S)-2-methyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]azetidin-2-one
CID 71044743
1-[(8S)-8-(2-fluorophenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]azetidin-2-one
CID 71044724
1-(2'-methylspiro[1,3-dihydroindene-2,8'-3,6,7,9-tetrahydroimidazo[4,5-h]quinoline]-5'-yl)pyrrolidin-2-one
CID 71044496
1-(4-fluoro-2-iodophenyl)azepan-2-one
CID 79765997
1-(2-methyl-4-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-one
CID 178131059
1-(5-methyl-1H-indazol-6-yl)piperidin-2-one
CID 126486072
1-(4-amino-2-methylphenyl)piperidin-2-one;ethane
CID 142825432
(2S)-2-(4-fluoro-2-methylphenyl)oxirane
CID 83129374
(3S)-3-amino-1-(4-fluoro-2-methylphenyl)piperidin-2-one
CID 95240490
1-(2,3-difluorophenyl)azepan-2-one
CID 141144880
N-(3-fluorophenyl)-N'-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 30680044

Frequently Asked Questions

What is the IUPAC name of 1-[(8S)-8-(4-fluoro-2-methylphenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one?
The IUPAC name of 1-[(8S)-8-(4-fluoro-2-methylphenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one (CID 71044723) is 1-[(8S)-8-(4-fluoro-2-methylphenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one.
What is the SMILES notation for 1-[(8S)-8-(4-fluoro-2-methylphenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one?
The canonical SMILES for 1-[(8S)-8-(4-fluoro-2-methylphenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one is Cc1nc2c3c(c(N4CCCCC4=O)cc2[nH]1)CC[C@@H](c1ccc(F)cc1C)O3.
What is the InChIKey of 1-[(8S)-8-(4-fluoro-2-methylphenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one?
The InChIKey is JZDXMQFGQFCWFJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24FN3O2/c1-13-11-15(24)6-7-16(13)20-9-8-17-19(27-10-4-3-5-21(27)28)12-18-22(23(17)29-20)26-14(2)25-18/h6-7,11-12,20H,3-5,8-10H2,1-2H3,(H,25,26)/t20-/m0/s1.
What are the key properties of 1-[(8S)-8-(4-fluoro-2-methylphenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one?
1-[(8S)-8-(4-fluoro-2-methylphenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one has a molecular weight of 393.46 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S)-8-(4-fluoro-2-methylphenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one is sourced from PubChem (CID 71044723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).