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

C23H23N3O2 — CID 129116923

IUPAC9'-[2-(2-hydroxypropan-2-yl)-3-pyridinyl]-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cccn2-c2cc(-c3cccnc3C(C)(C)O)ccc2C12CC2
InChIInChI=1S/C23H23N3O2/c1-22(2,28)20-16(6-4-12-24-20)15-8-9-17-19(14-15)26-13-5-7-18(26)21(27)25(3)23(17)10-11-23/h4-9,12-14,28H,10-11H2,1-3H3
InChIKeyHMHQSPDSJPIXBU-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.84
Rot. Bonds2

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

9'-[2-(2-hydroxypropan-2-yl)-3-pyridinyl]-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (PubChem CID 129116923) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 9'-[2-(2-hydroxypropan-2-yl)-3-pyridinyl]-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name9'-[2-(2-hydroxypropan-2-yl)-3-pyridinyl]-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
PubChem CID129116923
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name9'-[2-(2-hydroxypropan-2-yl)-3-pyridinyl]-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cccn2-c2cc(-c3cccnc3C(C)(C)O)ccc2C12CC2
InChIInChI=1S/C23H23N3O2/c1-22(2,28)20-16(6-4-12-24-20)15-8-9-17-19(14-15)26-13-5-7-18(26)21(27)25(3)23(17)10-11-23/h4-9,12-14,28H,10-11H2,1-3H3
InChIKeyHMHQSPDSJPIXBU-UHFFFAOYSA-N
XLogP3.84
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116996
9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116913
9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117220
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
5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-imidazo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117022
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
9'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116976
9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]
CID 163479665
5'-methyl-9'-[(Z)-oxolan-3-ylidenemethyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 166285008
9'-(2-ethyl-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
CID 129116961
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
9'-bromo-10'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116896

Frequently Asked Questions

What is the IUPAC name of 9'-[2-(2-hydroxypropan-2-yl)-3-pyridinyl]-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 9'-[2-(2-hydroxypropan-2-yl)-3-pyridinyl]-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (CID 129116923) is 9'-[2-(2-hydroxypropan-2-yl)-3-pyridinyl]-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 9'-[2-(2-hydroxypropan-2-yl)-3-pyridinyl]-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 9'-[2-(2-hydroxypropan-2-yl)-3-pyridinyl]-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is CN1C(=O)c2cccn2-c2cc(-c3cccnc3C(C)(C)O)ccc2C12CC2.
What is the InChIKey of 9'-[2-(2-hydroxypropan-2-yl)-3-pyridinyl]-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The InChIKey is HMHQSPDSJPIXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-22(2,28)20-16(6-4-12-24-20)15-8-9-17-19(14-15)26-13-5-7-18(26)21(27)25(3)23(17)10-11-23/h4-9,12-14,28H,10-11H2,1-3H3.
What are the key properties of 9'-[2-(2-hydroxypropan-2-yl)-3-pyridinyl]-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
9'-[2-(2-hydroxypropan-2-yl)-3-pyridinyl]-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one has a molecular weight of 373.46 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-[2-(2-hydroxypropan-2-yl)-3-pyridinyl]-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129116923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).