2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-dimethylethanamine

C18H20FNOS — CID 14476073

IUPAC2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-dimethylethanamine
SMILESCN(C)CCSC1Cc2ccccc2Oc2ccc(F)cc21
InChIInChI=1S/C18H20FNOS/c1-20(2)9-10-22-18-11-13-5-3-4-6-16(13)21-17-8-7-14(19)12-15(17)18/h3-8,12,18H,9-11H2,1-2H3
InChIKeyINRVONRQWAHNCU-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.51
Rot. Bonds4

About 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-dimethylethanamine

2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-dimethylethanamine (PubChem CID 14476073) has the molecular formula C18H20FNOS and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-dimethylethanamine
PubChem CID14476073
Molecular FormulaC18H20FNOS
Molecular Weight317.43 g/mol
Exact Mass317.12
IUPAC Name2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-dimethylethanamine
SMILESCN(C)CCSC1Cc2ccccc2Oc2ccc(F)cc21
InChIInChI=1S/C18H20FNOS/c1-20(2)9-10-22-18-11-13-5-3-4-6-16(13)21-17-8-7-14(19)12-15(17)18/h3-8,12,18H,9-11H2,1-2H3
InChIKeyINRVONRQWAHNCU-UHFFFAOYSA-N
XLogP4.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-dimethylethanamine with MolForge

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Launch Full Analysis

Related Compounds

(Z)-but-2-enedioic acid;N,N-dimethyl-2-[(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethanamine
CID 67858515
1-[(2S,4S,6R)-17-fluoro-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine
CID 11162779
(2-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)methanamine
CID 165410508
3-(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)-2-methoxypropan-1-ol
CID 143335828
3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 134066920
(3Z)-3-(2-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 67781692
N-methyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxamide
CID 90829368
4-(4-fluorophenyl)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one
CID 6855988
N-ethyl-N-methyl-2,3-dihydro-1-benzofuran-2-amine
CID 70261253
3-(dimethylamino)propyl 9H-xanthene-9-carboxylate
CID 661681
4-[2-[2-[2-[(2-oxo-3,4-dihydrochromen-4-yl)sulfanyl]ethoxy]ethoxy]ethylsulfanyl]-3,4-dihydrochromen-2-one
CID 167436354
4-(dipropylamino)-6-fluoro-3,4-dihydro-2H-chromen-3-ol
CID 82188588

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-dimethylethanamine (CID 14476073) is 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-dimethylethanamine is CN(C)CCSC1Cc2ccccc2Oc2ccc(F)cc21.
What is the InChIKey of 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-dimethylethanamine?
The InChIKey is INRVONRQWAHNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNOS/c1-20(2)9-10-22-18-11-13-5-3-4-6-16(13)21-17-8-7-14(19)12-15(17)18/h3-8,12,18H,9-11H2,1-2H3.
What are the key properties of 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-dimethylethanamine?
2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-dimethylethanamine has a molecular weight of 317.43 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-dimethylethanamine is sourced from PubChem (CID 14476073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).