[(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]oxymethanol

C17H18ClNO3 — CID 67568468

IUPAC[(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]oxymethanol
SMILESCNC[C@@H]1c2ccccc2Oc2ccc(Cl)cc2[C@H]1OCO
InChIInChI=1S/C17H18ClNO3/c1-19-9-14-12-4-2-3-5-15(12)22-16-7-6-11(18)8-13(16)17(14)21-10-20/h2-8,14,17,19-20H,9-10H2,1H3/t14-,17-/m1/s1
InChIKeyUMUODGZVYCFPPP-RHSMWYFYSA-N
MW319.79 g/mol
LogP3.46
Rot. Bonds4

About [(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]oxymethanol

[(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]oxymethanol (PubChem CID 67568468) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is [(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]oxymethanol.

Molecular Properties

Compound Name[(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]oxymethanol
PubChem CID67568468
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name[(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]oxymethanol
SMILESCNC[C@@H]1c2ccccc2Oc2ccc(Cl)cc2[C@H]1OCO
InChIInChI=1S/C17H18ClNO3/c1-19-9-14-12-4-2-3-5-15(12)22-16-7-6-11(18)8-13(16)17(14)21-10-20/h2-8,14,17,19-20H,9-10H2,1H3/t14-,17-/m1/s1
InChIKeyUMUODGZVYCFPPP-RHSMWYFYSA-N
XLogP3.46
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid
CID 11961186
1-[(5R,6R)-6-(bromomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]-N-methylmethanamine;[(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methanol;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;methane;tetrabromomethane
CID 157144856
methyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
CID 59800196
2-chloro-9H-xanthen-9-ol
CID 12734111
(5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid
CID 67592960
[(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol
CID 58356879
methyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate
CID 66920946
(5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid
CID 118944363
1-(6-chloro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)-N-methylmethanamine
CID 83909725
[(5R,6R)-3-chloro-5-[(hydroxymethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methyl methanesulfonate;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
CID 161156931
propyl (5S,6S)-3-chloro-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
CID 66920959
ethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate
CID 66920909

Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]oxymethanol?
The IUPAC name of [(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]oxymethanol (CID 67568468) is [(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]oxymethanol.
What is the SMILES notation for [(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]oxymethanol?
The canonical SMILES for [(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]oxymethanol is CNC[C@@H]1c2ccccc2Oc2ccc(Cl)cc2[C@H]1OCO.
What is the InChIKey of [(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]oxymethanol?
The InChIKey is UMUODGZVYCFPPP-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-19-9-14-12-4-2-3-5-15(12)22-16-7-6-11(18)8-13(16)17(14)21-10-20/h2-8,14,17,19-20H,9-10H2,1H3/t14-,17-/m1/s1.
What are the key properties of [(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]oxymethanol?
[(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]oxymethanol has a molecular weight of 319.79 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]oxymethanol is sourced from PubChem (CID 67568468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).