9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

C22H21N3O — CID 129116913

IUPAC9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCc1ccc(-c2ccc3c(c2)-n2cccc2C(=O)N(C)C32CC2)c(C)n1
InChIInChI=1S/C22H21N3O/c1-14-6-8-17(15(2)23-14)16-7-9-18-20(13-16)25-12-4-5-19(25)21(26)24(3)22(18)10-11-22/h4-9,12-13H,10-11H2,1-3H3
InChIKeyHOXHSKMXUOEXGM-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.23
Rot. Bonds1

About 9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (PubChem CID 129116913) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
PubChem CID129116913
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCc1ccc(-c2ccc3c(c2)-n2cccc2C(=O)N(C)C32CC2)c(C)n1
InChIInChI=1S/C22H21N3O/c1-14-6-8-17(15(2)23-14)16-7-9-18-20(13-16)25-12-4-5-19(25)21(26)24(3)22(18)10-11-22/h4-9,12-13H,10-11H2,1-3H3
InChIKeyHOXHSKMXUOEXGM-UHFFFAOYSA-N
XLogP4.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (CID 129116913) is 9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is Cc1ccc(-c2ccc3c(c2)-n2cccc2C(=O)N(C)C32CC2)c(C)n1.
What is the InChIKey of 9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The InChIKey is HOXHSKMXUOEXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-14-6-8-17(15(2)23-14)16-7-9-18-20(13-16)25-12-4-5-19(25)21(26)24(3)22(18)10-11-22/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one has a molecular weight of 343.43 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129116913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).