2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-6-fluoro-1H-quinolin-4-one

C18H22FN3O — CID 156604880

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-6-fluoro-1H-quinolin-4-one
SMILESO=c1cc(CN2CCCN3CCCC3C2)[nH]c2ccc(F)cc12
InChIInChI=1S/C18H22FN3O/c19-13-4-5-17-16(9-13)18(23)10-14(20-17)11-21-6-2-8-22-7-1-3-15(22)12-21/h4-5,9-10,15H,1-3,6-8,11-12H2,(H,20,23)
InChIKeyWSVJHRLMPJELOE-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.34
Rot. Bonds2

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-6-fluoro-1H-quinolin-4-one

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-6-fluoro-1H-quinolin-4-one (PubChem CID 156604880) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-6-fluoro-1H-quinolin-4-one.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-6-fluoro-1H-quinolin-4-one
PubChem CID156604880
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-6-fluoro-1H-quinolin-4-one
SMILESO=c1cc(CN2CCCN3CCCC3C2)[nH]c2ccc(F)cc12
InChIInChI=1S/C18H22FN3O/c19-13-4-5-17-16(9-13)18(23)10-14(20-17)11-21-6-2-8-22-7-1-3-15(22)12-21/h4-5,9-10,15H,1-3,6-8,11-12H2,(H,20,23)
InChIKeyWSVJHRLMPJELOE-UHFFFAOYSA-N
XLogP2.34
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-6-fluoro-1H-quinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

6-methyl-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-1H-quinolin-4-one
CID 97137726
6-fluoro-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1H-quinolin-4-one
CID 72871549
2-[(4-ethoxypiperidin-1-yl)methyl]-6-fluoro-1H-quinolin-4-one
CID 72904106
6-fluoro-2-[[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl]-1H-quinolin-4-one
CID 72906962
6-methyl-2-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-quinolin-4-one
CID 72848669
6-fluoro-2-[[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1H-quinolin-4-one
CID 97110018
(3aR,6aR)-5-acetyl-2-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 74239168
6-fluoro-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
CID 72899590
4-oxo-2-[[(3S)-3-phenylpiperidin-1-yl]methyl]-1H-quinoline-6-carboxamide
CID 97148081
6-fluoro-2-[[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
CID 72922187
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3H-1,3-thiazol-2-one
CID 106383629
2-[(2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234263

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-6-fluoro-1H-quinolin-4-one?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-6-fluoro-1H-quinolin-4-one (CID 156604880) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-6-fluoro-1H-quinolin-4-one.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-6-fluoro-1H-quinolin-4-one?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-6-fluoro-1H-quinolin-4-one is O=c1cc(CN2CCCN3CCCC3C2)[nH]c2ccc(F)cc12.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-6-fluoro-1H-quinolin-4-one?
The InChIKey is WSVJHRLMPJELOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c19-13-4-5-17-16(9-13)18(23)10-14(20-17)11-21-6-2-8-22-7-1-3-15(22)12-21/h4-5,9-10,15H,1-3,6-8,11-12H2,(H,20,23).
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-6-fluoro-1H-quinolin-4-one?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-6-fluoro-1H-quinolin-4-one has a molecular weight of 315.39 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-6-fluoro-1H-quinolin-4-one is sourced from PubChem (CID 156604880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).