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

C21H18FN3O — CID 129116942

IUPAC8'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCc1ncccc1-c1cc2c(cc1F)C1(CC1)N(C)C(=O)c1cccn1-2
InChIInChI=1S/C21H18FN3O/c1-13-14(5-3-9-23-13)15-11-19-16(12-17(15)22)21(7-8-21)24(2)20(26)18-6-4-10-25(18)19/h3-6,9-12H,7-8H2,1-2H3
InChIKeyWJKORWVGNZRQFN-UHFFFAOYSA-N
MW347.39 g/mol
LogP4.06
Rot. Bonds1

About 8'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

8'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (PubChem CID 129116942) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 8'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name8'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
PubChem CID129116942
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name8'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCc1ncccc1-c1cc2c(cc1F)C1(CC1)N(C)C(=O)c1cccn1-2
InChIInChI=1S/C21H18FN3O/c1-13-14(5-3-9-23-13)15-11-19-16(12-17(15)22)21(7-8-21)24(2)20(26)18-6-4-10-25(18)19/h3-6,9-12H,7-8H2,1-2H3
InChIKeyWJKORWVGNZRQFN-UHFFFAOYSA-N
XLogP4.06
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 8'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (CID 129116942) is 8'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 8'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 8'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is Cc1ncccc1-c1cc2c(cc1F)C1(CC1)N(C)C(=O)c1cccn1-2.
What is the InChIKey of 8'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The InChIKey is WJKORWVGNZRQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-13-14(5-3-9-23-13)15-11-19-16(12-17(15)22)21(7-8-21)24(2)20(26)18-6-4-10-25(18)19/h3-6,9-12H,7-8H2,1-2H3.
What are the key properties of 8'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
8'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one has a molecular weight of 347.39 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129116942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).