3-[(2E,5E)-5-fluoro-6-methylocta-2,5-dien-3-yl]-4-methyl-1,4,5,6-tetrahydrodiazepin-7-one

C15H23FN2O — CID 163707964

IUPAC3-[(2E,5E)-5-fluoro-6-methylocta-2,5-dien-3-yl]-4-methyl-1,4,5,6-tetrahydrodiazepin-7-one
SMILESC/C=C(\C/C(F)=C(/C)CC)C1=NNC(=O)CCC1C
InChIInChI=1S/C15H23FN2O/c1-5-10(3)13(16)9-12(6-2)15-11(4)7-8-14(19)17-18-15/h6,11H,5,7-9H2,1-4H3,(H,17,19)/b12-6+,13-10+
InChIKeyKGSFXTPVBHAURX-WAAHFECUSA-N
MW266.36 g/mol
LogP3.88
Rot. Bonds4

About 3-[(2E,5E)-5-fluoro-6-methylocta-2,5-dien-3-yl]-4-methyl-1,4,5,6-tetrahydrodiazepin-7-one

3-[(2E,5E)-5-fluoro-6-methylocta-2,5-dien-3-yl]-4-methyl-1,4,5,6-tetrahydrodiazepin-7-one (PubChem CID 163707964) has the molecular formula C15H23FN2O and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-[(2E,5E)-5-fluoro-6-methylocta-2,5-dien-3-yl]-4-methyl-1,4,5,6-tetrahydrodiazepin-7-one.

Molecular Properties

Compound Name3-[(2E,5E)-5-fluoro-6-methylocta-2,5-dien-3-yl]-4-methyl-1,4,5,6-tetrahydrodiazepin-7-one
PubChem CID163707964
Molecular FormulaC15H23FN2O
Molecular Weight266.36 g/mol
Exact Mass266.18
IUPAC Name3-[(2E,5E)-5-fluoro-6-methylocta-2,5-dien-3-yl]-4-methyl-1,4,5,6-tetrahydrodiazepin-7-one
SMILESC/C=C(\C/C(F)=C(/C)CC)C1=NNC(=O)CCC1C
InChIInChI=1S/C15H23FN2O/c1-5-10(3)13(16)9-12(6-2)15-11(4)7-8-14(19)17-18-15/h6,11H,5,7-9H2,1-4H3,(H,17,19)/b12-6+,13-10+
InChIKeyKGSFXTPVBHAURX-WAAHFECUSA-N
XLogP3.88
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(2E,5E)-5-fluoro-6-methylocta-2,5-dien-3-yl]-4-methyl-1,4,5,6-tetrahydrodiazepin-7-one with MolForge

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Related Compounds

3-(3-chloro-6-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 155485908
4-methyl-3-(4-methylcyclohexa-1,3-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one
CID 68248453
3-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 142842094
5-cyclohexyl-3-ethyl-1H-pyridazin-6-one
CID 155276764
5-cyclohexyl-3-propan-2-yl-1H-pyridazin-6-one
CID 155276801
3-ethyl-N-[[(6Z,15Z)-henicosa-6,15-dien-11-ylidene]amino]dodecanamide
CID 169107465
N-[[(6Z,15Z)-henicosa-6,15-dien-11-ylidene]amino]-3-methyldodecanamide
CID 169107701
N-[(E)-4-methylpent-3-en-2-ylideneamino]cyclohexanecarboxamide
CID 171400493
N-(6-bicyclo[3.2.0]hept-2-enylideneamino)decanamide
CID 3349650
N-(6-bicyclo[3.2.0]hept-2-enylideneamino)octanamide
CID 3361607
N-(6-bicyclo[3.2.0]hept-2-enylideneamino)heptanamide
CID 3724265
N-(6-bicyclo[3.2.0]hept-2-enylideneamino)dodecanamide
CID 4182915

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,5E)-5-fluoro-6-methylocta-2,5-dien-3-yl]-4-methyl-1,4,5,6-tetrahydrodiazepin-7-one?
The IUPAC name of 3-[(2E,5E)-5-fluoro-6-methylocta-2,5-dien-3-yl]-4-methyl-1,4,5,6-tetrahydrodiazepin-7-one (CID 163707964) is 3-[(2E,5E)-5-fluoro-6-methylocta-2,5-dien-3-yl]-4-methyl-1,4,5,6-tetrahydrodiazepin-7-one.
What is the SMILES notation for 3-[(2E,5E)-5-fluoro-6-methylocta-2,5-dien-3-yl]-4-methyl-1,4,5,6-tetrahydrodiazepin-7-one?
The canonical SMILES for 3-[(2E,5E)-5-fluoro-6-methylocta-2,5-dien-3-yl]-4-methyl-1,4,5,6-tetrahydrodiazepin-7-one is C/C=C(\C/C(F)=C(/C)CC)C1=NNC(=O)CCC1C.
What is the InChIKey of 3-[(2E,5E)-5-fluoro-6-methylocta-2,5-dien-3-yl]-4-methyl-1,4,5,6-tetrahydrodiazepin-7-one?
The InChIKey is KGSFXTPVBHAURX-WAAHFECUSA-N. The full InChI is InChI=1S/C15H23FN2O/c1-5-10(3)13(16)9-12(6-2)15-11(4)7-8-14(19)17-18-15/h6,11H,5,7-9H2,1-4H3,(H,17,19)/b12-6+,13-10+.
What are the key properties of 3-[(2E,5E)-5-fluoro-6-methylocta-2,5-dien-3-yl]-4-methyl-1,4,5,6-tetrahydrodiazepin-7-one?
3-[(2E,5E)-5-fluoro-6-methylocta-2,5-dien-3-yl]-4-methyl-1,4,5,6-tetrahydrodiazepin-7-one has a molecular weight of 266.36 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,5E)-5-fluoro-6-methylocta-2,5-dien-3-yl]-4-methyl-1,4,5,6-tetrahydrodiazepin-7-one is sourced from PubChem (CID 163707964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).