(3aR,10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole

C12H14FNO — CID 67168438

IUPAC(3aR,10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
SMILESFc1cccc2c1[C@H]1CNC[C@@H]1CCO2
InChIInChI=1S/C12H14FNO/c13-10-2-1-3-11-12(10)9-7-14-6-8(9)4-5-15-11/h1-3,8-9,14H,4-7H2/t8-,9-/m0/s1
InChIKeyABEVAIORIMXCLQ-IUCAKERBSA-N
MW207.25 g/mol
LogP1.91
Rot. Bonds

About (3aR,10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole

(3aR,10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole (PubChem CID 67168438) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is (3aR,10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aR,10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
PubChem CID67168438
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name(3aR,10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
SMILESFc1cccc2c1[C@H]1CNC[C@@H]1CCO2
InChIInChI=1S/C12H14FNO/c13-10-2-1-3-11-12(10)9-7-14-6-8(9)4-5-15-11/h1-3,8-9,14H,4-7H2/t8-,9-/m0/s1
InChIKeyABEVAIORIMXCLQ-IUCAKERBSA-N
XLogP1.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole with MolForge

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Related Compounds

(10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
CID 67470966
(3aR,10bS)-10-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
CID 67168389
(4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine
CID 165145899
(3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
CID 67167237
9-methyl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
CID 67166489
5-(5-fluoro-3,4-dihydro-2H-chromen-4-yl)-1H-imidazole
CID 24739463
(13R,17S)-11-oxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene
CID 67721503
4-oxa-12-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene;hydrochloride
CID 175798185
2-(2,6-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine
CID 123206718
7-pyridin-4-yl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
CID 67167529
ethyl 2-(5-fluoro-3,4-dihydro-2H-chromen-4-yl)acetate
CID 165145944
5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole
CID 10219795

Frequently Asked Questions

What is the IUPAC name of (3aR,10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
The IUPAC name of (3aR,10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole (CID 67168438) is (3aR,10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole.
What is the SMILES notation for (3aR,10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
The canonical SMILES for (3aR,10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole is Fc1cccc2c1[C@H]1CNC[C@@H]1CCO2.
What is the InChIKey of (3aR,10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
The InChIKey is ABEVAIORIMXCLQ-IUCAKERBSA-N. The full InChI is InChI=1S/C12H14FNO/c13-10-2-1-3-11-12(10)9-7-14-6-8(9)4-5-15-11/h1-3,8-9,14H,4-7H2/t8-,9-/m0/s1.
What are the key properties of (3aR,10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
(3aR,10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole has a molecular weight of 207.25 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole is sourced from PubChem (CID 67168438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).