5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

C23H19N5O2 — CID 129140818

IUPAC5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCc1ncccc1-c1ccc2c(c1)-n1cc(-c3nnco3)cc1C(=O)N(C)C21CC1
InChIInChI=1S/C23H19N5O2/c1-14-17(4-3-9-24-14)15-5-6-18-19(10-15)28-12-16(21-26-25-13-30-21)11-20(28)22(29)27(2)23(18)7-8-23/h3-6,9-13H,7-8H2,1-2H3
InChIKeyUJCGBGZFKAKNPO-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.97
Rot. Bonds2

About 5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (PubChem CID 129140818) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
PubChem CID129140818
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCc1ncccc1-c1ccc2c(c1)-n1cc(-c3nnco3)cc1C(=O)N(C)C21CC1
InChIInChI=1S/C23H19N5O2/c1-14-17(4-3-9-24-14)15-5-6-18-19(10-15)28-12-16(21-26-25-13-30-21)11-20(28)22(29)27(2)23(18)7-8-23/h3-6,9-13H,7-8H2,1-2H3
InChIKeyUJCGBGZFKAKNPO-UHFFFAOYSA-N
XLogP3.97
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5'-methyl-2'-(2-methylpyrazol-3-yl)-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129140815
9'-(6-chloro-3-pyridinyl)-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129140689
5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-imidazo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117022
8-methyl-4-(2-methylpyrazol-3-yl)-13-(2-methyl-3-pyridinyl)spiro[2,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-9,1'-cyclopropane]-7-one
CID 146523787
2'-(1H-imidazol-5-yl)-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
CID 137190706
5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116996
9'-[2-(2-hydroxypropan-2-yl)-3-pyridinyl]-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116923
9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116913
5'-methyl-9'-(5-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117012
9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117220
9'-(2-ethyl-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
CID 129116961
5'-methyl-9'-[(Z)-oxolan-3-ylidenemethyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 166285008

Frequently Asked Questions

What is the IUPAC name of 5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (CID 129140818) is 5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is Cc1ncccc1-c1ccc2c(c1)-n1cc(-c3nnco3)cc1C(=O)N(C)C21CC1.
What is the InChIKey of 5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The InChIKey is UJCGBGZFKAKNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-14-17(4-3-9-24-14)15-5-6-18-19(10-15)28-12-16(21-26-25-13-30-21)11-20(28)22(29)27(2)23(18)7-8-23/h3-6,9-13H,7-8H2,1-2H3.
What are the key properties of 5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one has a molecular weight of 397.44 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129140818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).