3-[(3-fluoro-4-methylcyclohexa-1,3-dien-1-yl)amino]azepane-2,6-dione

C13H17FN2O2 — CID 177355986

IUPAC3-[(3-fluoro-4-methylcyclohexa-1,3-dien-1-yl)amino]azepane-2,6-dione
SMILESCC1=C(F)C=C(NC2CCC(=O)CNC2=O)CC1
InChIInChI=1S/C13H17FN2O2/c1-8-2-3-9(6-11(8)14)16-12-5-4-10(17)7-15-13(12)18/h6,12,16H,2-5,7H2,1H3,(H,15,18)
InChIKeySRZAUAVFTWRZMV-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.34
Rot. Bonds2

About 3-[(3-fluoro-4-methylcyclohexa-1,3-dien-1-yl)amino]azepane-2,6-dione

3-[(3-fluoro-4-methylcyclohexa-1,3-dien-1-yl)amino]azepane-2,6-dione (PubChem CID 177355986) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methylcyclohexa-1,3-dien-1-yl)amino]azepane-2,6-dione.

Molecular Properties

Compound Name3-[(3-fluoro-4-methylcyclohexa-1,3-dien-1-yl)amino]azepane-2,6-dione
PubChem CID177355986
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name3-[(3-fluoro-4-methylcyclohexa-1,3-dien-1-yl)amino]azepane-2,6-dione
SMILESCC1=C(F)C=C(NC2CCC(=O)CNC2=O)CC1
InChIInChI=1S/C13H17FN2O2/c1-8-2-3-9(6-11(8)14)16-12-5-4-10(17)7-15-13(12)18/h6,12,16H,2-5,7H2,1H3,(H,15,18)
InChIKeySRZAUAVFTWRZMV-UHFFFAOYSA-N
XLogP1.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3-fluoro-4-methylcyclohexa-1,3-dien-1-yl)amino]azepane-2,6-dione with MolForge

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Related Compounds

3-[(1,2,6-trimethyl-2H-pyridin-3-yl)amino]azepane-2,6-dione
CID 177355563
5-[(2,6-dioxoazepan-3-yl)amino]-2-methylbenzonitrile
CID 177353767
3-(4-fluoroanilino)azepan-2-one
CID 42940986
3-(2,6-difluoro-3-methylanilino)azepan-2-one
CID 82818891
3-[4-(trifluoromethyl)anilino]piperidin-2-one
CID 62648784
4-(3-fluoro-4-methylanilino)azepan-2-one
CID 63904631
3-[4-(diethylamino)-3-fluoroanilino]piperidine-2,6-dione
CID 172590343
3-[(3-fluorocyclohexa-1,3,4,5-tetraen-1-yl)amino]piperidine-2,6-dione
CID 176967670
3-[4-(3-oxocyclobutyl)anilino]piperidine-2,6-dione
CID 166522118
3-(4-ethyl-2,5-difluoroanilino)piperidine-2,6-dione
CID 176683649
3-[[3,5-difluoro-6-(methylamino)-2-pyridinyl]amino]piperidin-2-one
CID 114074414
ethane;3-(3-fluoro-4-propan-2-ylanilino)piperidine-2,6-dione
CID 170749603

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methylcyclohexa-1,3-dien-1-yl)amino]azepane-2,6-dione?
The IUPAC name of 3-[(3-fluoro-4-methylcyclohexa-1,3-dien-1-yl)amino]azepane-2,6-dione (CID 177355986) is 3-[(3-fluoro-4-methylcyclohexa-1,3-dien-1-yl)amino]azepane-2,6-dione.
What is the SMILES notation for 3-[(3-fluoro-4-methylcyclohexa-1,3-dien-1-yl)amino]azepane-2,6-dione?
The canonical SMILES for 3-[(3-fluoro-4-methylcyclohexa-1,3-dien-1-yl)amino]azepane-2,6-dione is CC1=C(F)C=C(NC2CCC(=O)CNC2=O)CC1.
What is the InChIKey of 3-[(3-fluoro-4-methylcyclohexa-1,3-dien-1-yl)amino]azepane-2,6-dione?
The InChIKey is SRZAUAVFTWRZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-8-2-3-9(6-11(8)14)16-12-5-4-10(17)7-15-13(12)18/h6,12,16H,2-5,7H2,1H3,(H,15,18).
What are the key properties of 3-[(3-fluoro-4-methylcyclohexa-1,3-dien-1-yl)amino]azepane-2,6-dione?
3-[(3-fluoro-4-methylcyclohexa-1,3-dien-1-yl)amino]azepane-2,6-dione has a molecular weight of 252.29 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methylcyclohexa-1,3-dien-1-yl)amino]azepane-2,6-dione is sourced from PubChem (CID 177355986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).