9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]

C21H18FN3 — CID 163479665

IUPAC9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]
SMILESC=C1c2cccn2-c2cc(-c3ccnc(F)c3)ccc2C2(CC2)N1C
InChIInChI=1S/C21H18FN3/c1-14-18-4-3-11-25(18)19-12-15(16-7-10-23-20(22)13-16)5-6-17(19)21(8-9-21)24(14)2/h3-7,10-13H,1,8-9H2,2H3
InChIKeyCDLGAMSWHADRHT-UHFFFAOYSA-N
MW331.39 g/mol
LogP4.58
Rot. Bonds1

About 9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]

9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine] (PubChem CID 163479665) has the molecular formula C21H18FN3 and a molecular weight of 331.39 g/mol. Its IUPAC name is 9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine].

Molecular Properties

Compound Name9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]
PubChem CID163479665
Molecular FormulaC21H18FN3
Molecular Weight331.39 g/mol
Exact Mass331.15
IUPAC Name9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]
SMILESC=C1c2cccn2-c2cc(-c3ccnc(F)c3)ccc2C2(CC2)N1C
InChIInChI=1S/C21H18FN3/c1-14-18-4-3-11-25(18)19-12-15(16-7-10-23-20(22)13-16)5-6-17(19)21(8-9-21)24(14)2/h3-7,10-13H,1,8-9H2,2H3
InChIKeyCDLGAMSWHADRHT-UHFFFAOYSA-N
XLogP4.58
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117220
5'-methyl-9'-[6-(trifluoromethyl)-3-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117191
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
9'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116976
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'-[(Z)-oxolan-3-ylidenemethyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 166285008
2-fluoro-4-(4-fluorophenyl)pyridine
CID 46312736
6-(2-fluoro-4-pyridinyl)-1,2-dimethyl-3,4-dihydrocinnoline
CID 58095817
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'-(5-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117012

Frequently Asked Questions

What is the IUPAC name of 9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]?
The IUPAC name of 9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine] (CID 163479665) is 9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine].
What is the SMILES notation for 9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]?
The canonical SMILES for 9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine] is C=C1c2cccn2-c2cc(-c3ccnc(F)c3)ccc2C2(CC2)N1C.
What is the InChIKey of 9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]?
The InChIKey is CDLGAMSWHADRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3/c1-14-18-4-3-11-25(18)19-12-15(16-7-10-23-20(22)13-16)5-6-17(19)21(8-9-21)24(14)2/h3-7,10-13H,1,8-9H2,2H3.
What are the key properties of 9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]?
9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine] has a molecular weight of 331.39 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine] is sourced from PubChem (CID 163479665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).