3-fluorospiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine]

C17H16FNOS — CID 25183142

IUPAC3-fluorospiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine]
SMILESFc1ccc2c(c1)C1(CNCCO1)Cc1ccccc1S2
InChIInChI=1S/C17H16FNOS/c18-13-5-6-16-14(9-13)17(11-19-7-8-20-17)10-12-3-1-2-4-15(12)21-16/h1-6,9,19H,7-8,10-11H2
InChIKeyNHSQQILULXNJDN-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.35
Rot. Bonds

About 3-fluorospiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine]

3-fluorospiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine] (PubChem CID 25183142) has the molecular formula C17H16FNOS and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-fluorospiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine].

Molecular Properties

Compound Name3-fluorospiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine]
PubChem CID25183142
Molecular FormulaC17H16FNOS
Molecular Weight301.39 g/mol
Exact Mass301.09
IUPAC Name3-fluorospiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine]
SMILESFc1ccc2c(c1)C1(CNCCO1)Cc1ccccc1S2
InChIInChI=1S/C17H16FNOS/c18-13-5-6-16-14(9-13)17(11-19-7-8-20-17)10-12-3-1-2-4-15(12)21-16/h1-6,9,19H,7-8,10-11H2
InChIKeyNHSQQILULXNJDN-UHFFFAOYSA-N
XLogP3.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-fluorospiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine] with MolForge

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Related Compounds

(R)-1-((S)-morpholin-2-yl)-1-phenyl-2-(2-(trifluoromethylthio)phenyl)ethanol
CID 44410237
Ethylamine, N,N-dimethyl-2-((alpha-methyl-o-(methylthio)-alpha-phenylbenzyl)oxy)-, hydrochloride
CID 36063
2H-(1)Benzothiepino(5,4-b)(1,4)oxazine, 3,4,4a,5,6,11b-hexahydro-, (E)-
CID 3064623
2,2-Diphenylmorpholine
CID 522663
Spiro[dibenzothiepine-10,2'-morpholine]
CID 25183140
N-[(R)-2-methoxy-2-phenylbutyl](p-fluorophenylthio)acetamide
CID 97428592
(2S)-2-((S)-Phenyl{[2-(trifluoromethyl)phenyl]thio}methyl)morpholine
CID 9798640
N-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-4-yl)methyl]ethanamine
CID 11688450
4-(4-Fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine
CID 17909716
2-[Phenyl-[2-(trifluoromethyl)phenyl]sulfanylmethyl]morpholine
CID 17971814
2,2-Bis(4-fluorophenyl)morpholine
CID 19430338
4-(4-Fluorophenyl)-3-[(4-methylsulfanylphenyl)methoxy]piperidine
CID 22126891

Frequently Asked Questions

What is the IUPAC name of 3-fluorospiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine]?
The IUPAC name of 3-fluorospiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine] (CID 25183142) is 3-fluorospiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine].
What is the SMILES notation for 3-fluorospiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine]?
The canonical SMILES for 3-fluorospiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine] is Fc1ccc2c(c1)C1(CNCCO1)Cc1ccccc1S2.
What is the InChIKey of 3-fluorospiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine]?
The InChIKey is NHSQQILULXNJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNOS/c18-13-5-6-16-14(9-13)17(11-19-7-8-20-17)10-12-3-1-2-4-15(12)21-16/h1-6,9,19H,7-8,10-11H2.
What are the key properties of 3-fluorospiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine]?
3-fluorospiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine] has a molecular weight of 301.39 g/mol, XLogP of 3.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorospiro[6H-benzo[b][1]benzothiepine-5,2'-morpholine] is sourced from PubChem (CID 25183142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).