1-[(3S)-9-fluoro-3-propan-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine

C15H22FNO — CID 165409740

IUPAC1-[(3S)-9-fluoro-3-propan-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine
SMILESCNCC1O[C@@H](C(C)C)CCc2cccc(F)c21
InChIInChI=1S/C15H22FNO/c1-10(2)13-8-7-11-5-4-6-12(16)15(11)14(18-13)9-17-3/h4-6,10,13-14,17H,7-9H2,1-3H3/t13-,14?/m1/s1
InChIKeyFYAOBKPZXBYYBW-KWCCSABGSA-N
MW251.34 g/mol
LogP3.07
Rot. Bonds3

About 1-[(3S)-9-fluoro-3-propan-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine

1-[(3S)-9-fluoro-3-propan-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine (PubChem CID 165409740) has the molecular formula C15H22FNO and a molecular weight of 251.34 g/mol. Its IUPAC name is 1-[(3S)-9-fluoro-3-propan-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3S)-9-fluoro-3-propan-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine
PubChem CID165409740
Molecular FormulaC15H22FNO
Molecular Weight251.34 g/mol
Exact Mass251.17
IUPAC Name1-[(3S)-9-fluoro-3-propan-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine
SMILESCNCC1O[C@@H](C(C)C)CCc2cccc(F)c21
InChIInChI=1S/C15H22FNO/c1-10(2)13-8-7-11-5-4-6-12(16)15(11)14(18-13)9-17-3/h4-6,10,13-14,17H,7-9H2,1-3H3/t13-,14?/m1/s1
InChIKeyFYAOBKPZXBYYBW-KWCCSABGSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3S)-9-fluoro-3-propan-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine with MolForge

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Related Compounds

1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;pentanedioic acid
CID 155101041
(1S)-7-fluoro-1-methyl-2,3-dihydro-1H-indene
CID 89205877
(1S)-8-fluoro-N-methyl-3,4-dihydro-1H-isochromen-1-amine
CID 175402532
(1R)-1-ethyl-8-fluoro-3,4-dihydro-1H-isochromene
CID 134211158
2-(7-fluoro-2,3-dihydro-1H-inden-1-yl)-N-methylpropan-2-amine
CID 105460924
N-methyl-1-[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methanamine
CID 165409739
(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol
CID 134208119
N-methyl-1-[(1S)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 134208216
1-(5-fluoro-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylmethanamine
CID 112545998
7-fluoro-2,3-dihydro-1H-inden-1-amine
CID 58440160
[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methylamino]methanetriol
CID 165409751
8-fluoro-3-(methylaminomethyl)-3,4-dihydroisochromen-1-one
CID 165441355

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-9-fluoro-3-propan-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine?
The IUPAC name of 1-[(3S)-9-fluoro-3-propan-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine (CID 165409740) is 1-[(3S)-9-fluoro-3-propan-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3S)-9-fluoro-3-propan-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(3S)-9-fluoro-3-propan-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine is CNCC1O[C@@H](C(C)C)CCc2cccc(F)c21.
What is the InChIKey of 1-[(3S)-9-fluoro-3-propan-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine?
The InChIKey is FYAOBKPZXBYYBW-KWCCSABGSA-N. The full InChI is InChI=1S/C15H22FNO/c1-10(2)13-8-7-11-5-4-6-12(16)15(11)14(18-13)9-17-3/h4-6,10,13-14,17H,7-9H2,1-3H3/t13-,14?/m1/s1.
What are the key properties of 1-[(3S)-9-fluoro-3-propan-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine?
1-[(3S)-9-fluoro-3-propan-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine has a molecular weight of 251.34 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-9-fluoro-3-propan-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine is sourced from PubChem (CID 165409740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).