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

C21H21N3O2 — CID 71044743

IUPAC1-[(8S)-2-methyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]azetidin-2-one
SMILESCc1nc2c3c(c(N4CCC4=O)cc2[nH]1)CC[C@@H](c1ccccc1C)O3
InChIInChI=1S/C21H21N3O2/c1-12-5-3-4-6-14(12)18-8-7-15-17(24-10-9-19(24)25)11-16-20(21(15)26-18)23-13(2)22-16/h3-6,11,18H,7-10H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyAREQTUFTDCWHIG-SFHVURJKSA-N
MW347.42 g/mol
LogP3.98
Rot. Bonds2

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

1-[(8S)-2-methyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]azetidin-2-one (PubChem CID 71044743) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[(8S)-2-methyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]azetidin-2-one.

Molecular Properties

Compound Name1-[(8S)-2-methyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]azetidin-2-one
PubChem CID71044743
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-[(8S)-2-methyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]azetidin-2-one
SMILESCc1nc2c3c(c(N4CCC4=O)cc2[nH]1)CC[C@@H](c1ccccc1C)O3
InChIInChI=1S/C21H21N3O2/c1-12-5-3-4-6-14(12)18-8-7-15-17(24-10-9-19(24)25)11-16-20(21(15)26-18)23-13(2)22-16/h3-6,11,18H,7-10H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyAREQTUFTDCWHIG-SFHVURJKSA-N
XLogP3.98
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(8S)-2-methyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]azetidin-2-one?
The IUPAC name of 1-[(8S)-2-methyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]azetidin-2-one (CID 71044743) is 1-[(8S)-2-methyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]azetidin-2-one.
What is the SMILES notation for 1-[(8S)-2-methyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]azetidin-2-one?
The canonical SMILES for 1-[(8S)-2-methyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]azetidin-2-one is Cc1nc2c3c(c(N4CCC4=O)cc2[nH]1)CC[C@@H](c1ccccc1C)O3.
What is the InChIKey of 1-[(8S)-2-methyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]azetidin-2-one?
The InChIKey is AREQTUFTDCWHIG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-12-5-3-4-6-14(12)18-8-7-15-17(24-10-9-19(24)25)11-16-20(21(15)26-18)23-13(2)22-16/h3-6,11,18H,7-10H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of 1-[(8S)-2-methyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]azetidin-2-one?
1-[(8S)-2-methyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]azetidin-2-one has a molecular weight of 347.42 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S)-2-methyl-8-(2-methylphenyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]azetidin-2-one is sourced from PubChem (CID 71044743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).