(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid;hydrochloride

C17H17Cl2NO3 — CID 54751968

IUPAC(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid;hydrochloride
SMILESCNC[C@@H]1c2ccccc2Oc2ccc(Cl)cc2[C@H]1C(=O)O.Cl
InChIInChI=1S/C17H16ClNO3.ClH/c1-19-9-13-11-4-2-3-5-14(11)22-15-7-6-10(18)8-12(15)16(13)17(20)21;/h2-8,13,16,19H,9H2,1H3,(H,20,21);1H/t13-,16-;/m1./s1
InChIKeyADLFSKYRAFFCAF-OALZAMAHSA-N
MW354.23 g/mol
LogP4.04
Rot. Bonds3

About (5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid;hydrochloride

(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid;hydrochloride (PubChem CID 54751968) has the molecular formula C17H17Cl2NO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is (5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid;hydrochloride
PubChem CID54751968
Molecular FormulaC17H17Cl2NO3
Molecular Weight354.23 g/mol
Exact Mass353.06
IUPAC Name(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid;hydrochloride
SMILESCNC[C@@H]1c2ccccc2Oc2ccc(Cl)cc2[C@H]1C(=O)O.Cl
InChIInChI=1S/C17H16ClNO3.ClH/c1-19-9-13-11-4-2-3-5-14(11)22-15-7-6-10(18)8-12(15)16(13)17(20)21;/h2-8,13,16,19H,9H2,1H3,(H,20,21);1H/t13-,16-;/m1./s1
InChIKeyADLFSKYRAFFCAF-OALZAMAHSA-N
XLogP4.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid;hydrochloride?
The IUPAC name of (5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid;hydrochloride (CID 54751968) is (5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for (5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid;hydrochloride?
The canonical SMILES for (5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid;hydrochloride is CNC[C@@H]1c2ccccc2Oc2ccc(Cl)cc2[C@H]1C(=O)O.Cl.
What is the InChIKey of (5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid;hydrochloride?
The InChIKey is ADLFSKYRAFFCAF-OALZAMAHSA-N. The full InChI is InChI=1S/C17H16ClNO3.ClH/c1-19-9-13-11-4-2-3-5-14(11)22-15-7-6-10(18)8-12(15)16(13)17(20)21;/h2-8,13,16,19H,9H2,1H3,(H,20,21);1H/t13-,16-;/m1./s1.
What are the key properties of (5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid;hydrochloride?
(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid;hydrochloride has a molecular weight of 354.23 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 54751968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).