ethane;7-[(3-ethenyl-4-fluorophenyl)methoxy]-5-ethenylidene-1,2,2-trimethyl-3a,4-dihydro-3H-pyrrolo[2,3-d]azepine

C24H31FN2O — CID 144673131

IUPACethane;7-[(3-ethenyl-4-fluorophenyl)methoxy]-5-ethenylidene-1,2,2-trimethyl-3a,4-dihydro-3H-pyrrolo[2,3-d]azepine
SMILESC=C=C1CC2CC(C)(C)N(C)C2=CC(OCc2ccc(F)c(C=C)c2)=N1.CC
InChIInChI=1S/C22H25FN2O.C2H6/c1-6-16-10-15(8-9-19(16)23)14-26-21-12-20-17(11-18(7-2)24-21)13-22(3,4)25(20)5;1-2/h6,8-10,12,17H,1-2,11,13-14H2,3-5H3;1-2H3
InChIKeyUTCIWKKPXNPBDL-UHFFFAOYSA-N
MW382.52 g/mol
LogP6.10
Rot. Bonds3

About ethane;7-[(3-ethenyl-4-fluorophenyl)methoxy]-5-ethenylidene-1,2,2-trimethyl-3a,4-dihydro-3H-pyrrolo[2,3-d]azepine

ethane;7-[(3-ethenyl-4-fluorophenyl)methoxy]-5-ethenylidene-1,2,2-trimethyl-3a,4-dihydro-3H-pyrrolo[2,3-d]azepine (PubChem CID 144673131) has the molecular formula C24H31FN2O and a molecular weight of 382.52 g/mol. Its IUPAC name is ethane;7-[(3-ethenyl-4-fluorophenyl)methoxy]-5-ethenylidene-1,2,2-trimethyl-3a,4-dihydro-3H-pyrrolo[2,3-d]azepine.

Molecular Properties

Compound Nameethane;7-[(3-ethenyl-4-fluorophenyl)methoxy]-5-ethenylidene-1,2,2-trimethyl-3a,4-dihydro-3H-pyrrolo[2,3-d]azepine
PubChem CID144673131
Molecular FormulaC24H31FN2O
Molecular Weight382.52 g/mol
Exact Mass382.24
IUPAC Nameethane;7-[(3-ethenyl-4-fluorophenyl)methoxy]-5-ethenylidene-1,2,2-trimethyl-3a,4-dihydro-3H-pyrrolo[2,3-d]azepine
SMILESC=C=C1CC2CC(C)(C)N(C)C2=CC(OCc2ccc(F)c(C=C)c2)=N1.CC
InChIInChI=1S/C22H25FN2O.C2H6/c1-6-16-10-15(8-9-19(16)23)14-26-21-12-20-17(11-18(7-2)24-21)13-22(3,4)25(20)5;1-2/h6,8-10,12,17H,1-2,11,13-14H2,3-5H3;1-2H3
InChIKeyUTCIWKKPXNPBDL-UHFFFAOYSA-N
XLogP6.10
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[(4-chloro-3-fluorophenyl)methoxy]-1,2,2-trimethyl-5-methylidene-3H-imidazo[1,2-c]pyrimidine
CID 130314630
1-(4,4-difluoropiperidin-1-yl)-2-(3-ethenyl-4-fluorophenyl)ethanone
CID 176516102
4-[(3,4-difluorophenyl)methoxy]-6-methylidene-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene
CID 139312578
1-ethenyl-2-methyl-3,5-bis(phenylmethoxy)benzene
CID 123206589
8-[(3,4-difluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]-2,3,4,6-tetrahydropyrimido[1,2-c]pyrimidine
CID 141409299
5-[(4-fluoro-3-propan-2-ylphenyl)methoxy]-2-methylpyridine
CID 163255135
6-[(4-chlorophenyl)methoxy]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 141000856
(2S)-1,2-dimethyl-7-[(3,4,5-trifluorophenyl)methoxy]-3,5-dihydro-2H-imidazo[1,2-c]pyrimidine
CID 141409366
2-ethenyl-3-phenylmethoxynaphthalene
CID 102243769
2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-6-phenylmethoxyquinoline;hydrochloride
CID 67072975
(2R)-8-[(4-chlorophenyl)methoxy]-1,2-dimethyl-2,3,4,6-tetrahydropyrimido[1,2-c]pyrimidine
CID 141407430
1-ethenyl-2,3-difluoro-4-phenylmethoxybenzene
CID 172563052

Frequently Asked Questions

What is the IUPAC name of ethane;7-[(3-ethenyl-4-fluorophenyl)methoxy]-5-ethenylidene-1,2,2-trimethyl-3a,4-dihydro-3H-pyrrolo[2,3-d]azepine?
The IUPAC name of ethane;7-[(3-ethenyl-4-fluorophenyl)methoxy]-5-ethenylidene-1,2,2-trimethyl-3a,4-dihydro-3H-pyrrolo[2,3-d]azepine (CID 144673131) is ethane;7-[(3-ethenyl-4-fluorophenyl)methoxy]-5-ethenylidene-1,2,2-trimethyl-3a,4-dihydro-3H-pyrrolo[2,3-d]azepine.
What is the SMILES notation for ethane;7-[(3-ethenyl-4-fluorophenyl)methoxy]-5-ethenylidene-1,2,2-trimethyl-3a,4-dihydro-3H-pyrrolo[2,3-d]azepine?
The canonical SMILES for ethane;7-[(3-ethenyl-4-fluorophenyl)methoxy]-5-ethenylidene-1,2,2-trimethyl-3a,4-dihydro-3H-pyrrolo[2,3-d]azepine is C=C=C1CC2CC(C)(C)N(C)C2=CC(OCc2ccc(F)c(C=C)c2)=N1.CC.
What is the InChIKey of ethane;7-[(3-ethenyl-4-fluorophenyl)methoxy]-5-ethenylidene-1,2,2-trimethyl-3a,4-dihydro-3H-pyrrolo[2,3-d]azepine?
The InChIKey is UTCIWKKPXNPBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O.C2H6/c1-6-16-10-15(8-9-19(16)23)14-26-21-12-20-17(11-18(7-2)24-21)13-22(3,4)25(20)5;1-2/h6,8-10,12,17H,1-2,11,13-14H2,3-5H3;1-2H3.
What are the key properties of ethane;7-[(3-ethenyl-4-fluorophenyl)methoxy]-5-ethenylidene-1,2,2-trimethyl-3a,4-dihydro-3H-pyrrolo[2,3-d]azepine?
ethane;7-[(3-ethenyl-4-fluorophenyl)methoxy]-5-ethenylidene-1,2,2-trimethyl-3a,4-dihydro-3H-pyrrolo[2,3-d]azepine has a molecular weight of 382.52 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-[(3-ethenyl-4-fluorophenyl)methoxy]-5-ethenylidene-1,2,2-trimethyl-3a,4-dihydro-3H-pyrrolo[2,3-d]azepine is sourced from PubChem (CID 144673131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).