4-[[[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]benzonitrile

C18H17FN2O — CID 95582598

IUPAC4-[[[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN[C@@H]2CCCOc3ccc(F)cc32)cc1
InChIInChI=1S/C18H17FN2O/c19-15-7-8-18-16(10-15)17(2-1-9-22-18)21-12-14-5-3-13(11-20)4-6-14/h3-8,10,17,21H,1-2,9,12H2/t17-/m1/s1
InChIKeyJKSWKAFCDHXZCL-QGZVFWFLSA-N
MW296.35 g/mol
LogP3.70
Rot. Bonds3

About 4-[[[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]benzonitrile

4-[[[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]benzonitrile (PubChem CID 95582598) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[[[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]benzonitrile
PubChem CID95582598
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name4-[[[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN[C@@H]2CCCOc3ccc(F)cc32)cc1
InChIInChI=1S/C18H17FN2O/c19-15-7-8-18-16(10-15)17(2-1-9-22-18)21-12-14-5-3-13(11-20)4-6-14/h3-8,10,17,21H,1-2,9,12H2/t17-/m1/s1
InChIKeyJKSWKAFCDHXZCL-QGZVFWFLSA-N
XLogP3.70
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]benzonitrile with MolForge

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Related Compounds

6-fluoro-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 82461647
5-[[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]thiophene-2-carbonitrile
CID 119145559
7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43511971
(4R)-6-fluoro-N-(pyrimidin-5-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 124696908
[3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol
CID 99782512
(5R)-7-fluoro-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 97074678
(5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 52537720
N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43763270
4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile
CID 82689880
(5R)-7-fluoro-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 52536850
1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea
CID 71887422
(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine
CID 82241121

Frequently Asked Questions

What is the IUPAC name of 4-[[[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]benzonitrile (CID 95582598) is 4-[[[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]benzonitrile is N#Cc1ccc(CN[C@@H]2CCCOc3ccc(F)cc32)cc1.
What is the InChIKey of 4-[[[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]benzonitrile?
The InChIKey is JKSWKAFCDHXZCL-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H17FN2O/c19-15-7-8-18-16(10-15)17(2-1-9-22-18)21-12-14-5-3-13(11-20)4-6-14/h3-8,10,17,21H,1-2,9,12H2/t17-/m1/s1.
What are the key properties of 4-[[[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]benzonitrile?
4-[[[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]benzonitrile has a molecular weight of 296.35 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 95582598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).