4-(4-fluorophenyl)-2,5-dioxo-3,7,8,9-tetrahydro-1H-[1,4]diazepino[5,6-b]pyrrolizine-10-carbonitrile

C17H13FN4O2 — CID 164608771

IUPAC4-(4-fluorophenyl)-2,5-dioxo-3,7,8,9-tetrahydro-1H-[1,4]diazepino[5,6-b]pyrrolizine-10-carbonitrile
SMILESN#Cc1c2c(n3c1CCC3)C(=O)N(c1ccc(F)cc1)CC(=O)N2
InChIInChI=1S/C17H13FN4O2/c18-10-3-5-11(6-4-10)22-9-14(23)20-15-12(8-19)13-2-1-7-21(13)16(15)17(22)24/h3-6H,1-2,7,9H2,(H,20,23)
InChIKeyKIQVFTOGDITNPZ-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.04
Rot. Bonds1

About 4-(4-fluorophenyl)-2,5-dioxo-3,7,8,9-tetrahydro-1H-[1,4]diazepino[5,6-b]pyrrolizine-10-carbonitrile

4-(4-fluorophenyl)-2,5-dioxo-3,7,8,9-tetrahydro-1H-[1,4]diazepino[5,6-b]pyrrolizine-10-carbonitrile (PubChem CID 164608771) has the molecular formula C17H13FN4O2 and a molecular weight of 324.31 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2,5-dioxo-3,7,8,9-tetrahydro-1H-[1,4]diazepino[5,6-b]pyrrolizine-10-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2,5-dioxo-3,7,8,9-tetrahydro-1H-[1,4]diazepino[5,6-b]pyrrolizine-10-carbonitrile
PubChem CID164608771
Molecular FormulaC17H13FN4O2
Molecular Weight324.31 g/mol
Exact Mass324.10
IUPAC Name4-(4-fluorophenyl)-2,5-dioxo-3,7,8,9-tetrahydro-1H-[1,4]diazepino[5,6-b]pyrrolizine-10-carbonitrile
SMILESN#Cc1c2c(n3c1CCC3)C(=O)N(c1ccc(F)cc1)CC(=O)N2
InChIInChI=1S/C17H13FN4O2/c18-10-3-5-11(6-4-10)22-9-14(23)20-15-12(8-19)13-2-1-7-21(13)16(15)17(22)24/h3-6H,1-2,7,9H2,(H,20,23)
InChIKeyKIQVFTOGDITNPZ-UHFFFAOYSA-N
XLogP2.04
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-benzoyl-7-cyano-2,3-dihydro-1H-pyrrolizin-6-yl)-2-chloroacetamide
CID 872979
1-cyano-N-phenyl-2-(pyridin-3-ylmethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 137652097
1-cyano-N-(4-methylphenyl)-2-(pyridin-3-ylmethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 137653651
N-(4-bromophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155527652
1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155531595
1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155534811
N-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155534995
1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155545512
1-cyano-N-(4-methylphenyl)-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155564403
N-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155569262
N-(4-fluorophenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide
CID 164617067
2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile
CID 164618573

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2,5-dioxo-3,7,8,9-tetrahydro-1H-[1,4]diazepino[5,6-b]pyrrolizine-10-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-2,5-dioxo-3,7,8,9-tetrahydro-1H-[1,4]diazepino[5,6-b]pyrrolizine-10-carbonitrile (CID 164608771) is 4-(4-fluorophenyl)-2,5-dioxo-3,7,8,9-tetrahydro-1H-[1,4]diazepino[5,6-b]pyrrolizine-10-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-2,5-dioxo-3,7,8,9-tetrahydro-1H-[1,4]diazepino[5,6-b]pyrrolizine-10-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-2,5-dioxo-3,7,8,9-tetrahydro-1H-[1,4]diazepino[5,6-b]pyrrolizine-10-carbonitrile is N#Cc1c2c(n3c1CCC3)C(=O)N(c1ccc(F)cc1)CC(=O)N2.
What is the InChIKey of 4-(4-fluorophenyl)-2,5-dioxo-3,7,8,9-tetrahydro-1H-[1,4]diazepino[5,6-b]pyrrolizine-10-carbonitrile?
The InChIKey is KIQVFTOGDITNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O2/c18-10-3-5-11(6-4-10)22-9-14(23)20-15-12(8-19)13-2-1-7-21(13)16(15)17(22)24/h3-6H,1-2,7,9H2,(H,20,23).
What are the key properties of 4-(4-fluorophenyl)-2,5-dioxo-3,7,8,9-tetrahydro-1H-[1,4]diazepino[5,6-b]pyrrolizine-10-carbonitrile?
4-(4-fluorophenyl)-2,5-dioxo-3,7,8,9-tetrahydro-1H-[1,4]diazepino[5,6-b]pyrrolizine-10-carbonitrile has a molecular weight of 324.31 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2,5-dioxo-3,7,8,9-tetrahydro-1H-[1,4]diazepino[5,6-b]pyrrolizine-10-carbonitrile is sourced from PubChem (CID 164608771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).