methyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate

C17H16ClNO3 — CID 59800196

IUPACmethyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
SMILESCOC(=O)[C@@H]1c2cc(Cl)ccc2Oc2ccccc2[C@H]1CN
InChIInChI=1S/C17H16ClNO3/c1-21-17(20)16-12-8-10(18)6-7-15(12)22-14-5-3-2-4-11(14)13(16)9-19/h2-8,13,16H,9,19H2,1H3/t13-,16-/m1/s1
InChIKeyQWSQABREXKWIDM-CZUORRHYSA-N
MW317.77 g/mol
LogP3.44
Rot. Bonds2

About methyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate

methyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate (PubChem CID 59800196) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is methyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
PubChem CID59800196
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Namemethyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
SMILESCOC(=O)[C@@H]1c2cc(Cl)ccc2Oc2ccccc2[C@H]1CN
InChIInChI=1S/C17H16ClNO3/c1-21-17(20)16-12-8-10(18)6-7-15(12)22-14-5-3-2-4-11(14)13(16)9-19/h2-8,13,16H,9,19H2,1H3/t13-,16-/m1/s1
InChIKeyQWSQABREXKWIDM-CZUORRHYSA-N
XLogP3.44
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate?
The IUPAC name of methyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate (CID 59800196) is methyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate.
What is the SMILES notation for methyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate?
The canonical SMILES for methyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate is COC(=O)[C@@H]1c2cc(Cl)ccc2Oc2ccccc2[C@H]1CN.
What is the InChIKey of methyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate?
The InChIKey is QWSQABREXKWIDM-CZUORRHYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-21-17(20)16-12-8-10(18)6-7-15(12)22-14-5-3-2-4-11(14)13(16)9-19/h2-8,13,16H,9,19H2,1H3/t13-,16-/m1/s1.
What are the key properties of methyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate?
methyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate has a molecular weight of 317.77 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate is sourced from PubChem (CID 59800196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).