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

C22H22FN3O2 — CID 71044725

IUPAC1-[(8S)-8-(2-fluorophenyl)-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](c1ccccc1F)O3
InChIInChI=1S/C22H22FN3O2/c1-13-24-17-12-18(26-11-5-4-8-20(26)27)15-9-10-19(28-22(15)21(17)25-13)14-6-2-3-7-16(14)23/h2-3,6-7,12,19H,4-5,8-11H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyVQJUJJHPLMLBEO-IBGZPJMESA-N
MW379.44 g/mol
LogP4.59
Rot. Bonds2

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

1-[(8S)-8-(2-fluorophenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one (PubChem CID 71044725) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[(8S)-8-(2-fluorophenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(8S)-8-(2-fluorophenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one
PubChem CID71044725
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name1-[(8S)-8-(2-fluorophenyl)-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](c1ccccc1F)O3
InChIInChI=1S/C22H22FN3O2/c1-13-24-17-12-18(26-11-5-4-8-20(26)27)15-9-10-19(28-22(15)21(17)25-13)14-6-2-3-7-16(14)23/h2-3,6-7,12,19H,4-5,8-11H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyVQJUJJHPLMLBEO-IBGZPJMESA-N
XLogP4.59
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.59
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]azetidin-2-one
CID 71044724
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
1-[(8S)-2-methyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]azetidin-2-one
CID 71044743
N,N,2-trimethyl-8-phenyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazole-5-carboxamide
CID 69135096
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-(2,3-difluorophenyl)azepan-2-one
CID 141144880
1-(2-methyl-4-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-one
CID 178131059
1-[2-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]ethyl]phenyl]piperidin-2-one
CID 71523159
1-(5-methyl-1H-indazol-6-yl)piperidin-2-one
CID 126486072
1-(4-fluoro-2-iodophenyl)azepan-2-one
CID 79765997
azetidin-1-yl-[(8S)-2,3-dimethyl-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]methanone
CID 15603980
1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 58845272

Frequently Asked Questions

What is the IUPAC name of 1-[(8S)-8-(2-fluorophenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one?
The IUPAC name of 1-[(8S)-8-(2-fluorophenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one (CID 71044725) is 1-[(8S)-8-(2-fluorophenyl)-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-(2-fluorophenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one?
The canonical SMILES for 1-[(8S)-8-(2-fluorophenyl)-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](c1ccccc1F)O3.
What is the InChIKey of 1-[(8S)-8-(2-fluorophenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one?
The InChIKey is VQJUJJHPLMLBEO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-13-24-17-12-18(26-11-5-4-8-20(26)27)15-9-10-19(28-22(15)21(17)25-13)14-6-2-3-7-16(14)23/h2-3,6-7,12,19H,4-5,8-11H2,1H3,(H,24,25)/t19-/m0/s1.
What are the key properties of 1-[(8S)-8-(2-fluorophenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one?
1-[(8S)-8-(2-fluorophenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one has a molecular weight of 379.44 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S)-8-(2-fluorophenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one is sourced from PubChem (CID 71044725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).