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

C21H18FN3O — CID 129116977

IUPAC7'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCc1ncccc1-c1cc(F)c2c(c1)-n1cccc1C(=O)N(C)C21CC1
InChIInChI=1S/C21H18FN3O/c1-13-15(5-3-9-23-13)14-11-16(22)19-18(12-14)25-10-4-6-17(25)20(26)24(2)21(19)7-8-21/h3-6,9-12H,7-8H2,1-2H3
InChIKeyKGDYGZWHTPEDME-UHFFFAOYSA-N
MW347.39 g/mol
LogP4.06
Rot. Bonds1

About 7'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

7'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (PubChem CID 129116977) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 7'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name7'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
PubChem CID129116977
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name7'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCc1ncccc1-c1cc(F)c2c(c1)-n1cccc1C(=O)N(C)C21CC1
InChIInChI=1S/C21H18FN3O/c1-13-15(5-3-9-23-13)14-11-16(22)19-18(12-14)25-10-4-6-17(25)20(26)24(2)21(19)7-8-21/h3-6,9-12H,7-8H2,1-2H3
InChIKeyKGDYGZWHTPEDME-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 7'-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 7'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (CID 129116977) is 7'-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 7'-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 7'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is Cc1ncccc1-c1cc(F)c2c(c1)-n1cccc1C(=O)N(C)C21CC1.
What is the InChIKey of 7'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The InChIKey is KGDYGZWHTPEDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-13-15(5-3-9-23-13)14-11-16(22)19-18(12-14)25-10-4-6-17(25)20(26)24(2)21(19)7-8-21/h3-6,9-12H,7-8H2,1-2H3.
What are the key properties of 7'-fluoro-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
7'-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 7'-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 129116977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).