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

C17H16ClNO3 — CID 11854126

IUPAC(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid
SMILESCNC[C@H]1c2cc(Cl)ccc2Oc2ccccc2[C@@H]1C(=O)O
InChIInChI=1S/C17H16ClNO3/c1-19-9-13-12-8-10(18)6-7-15(12)22-14-5-3-2-4-11(14)16(13)17(20)21/h2-8,13,16,19H,9H2,1H3,(H,20,21)/t13-,16-/m0/s1
InChIKeyCDCWWLYYNIFTQA-BBRMVZONSA-N
MW317.77 g/mol
LogP3.62
Rot. Bonds3

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

(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid (PubChem CID 11854126) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is (5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid
PubChem CID11854126
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid
SMILESCNC[C@H]1c2cc(Cl)ccc2Oc2ccccc2[C@@H]1C(=O)O
InChIInChI=1S/C17H16ClNO3/c1-19-9-13-12-8-10(18)6-7-15(12)22-14-5-3-2-4-11(14)16(13)17(20)21/h2-8,13,16,19H,9H2,1H3,(H,20,21)/t13-,16-/m0/s1
InChIKeyCDCWWLYYNIFTQA-BBRMVZONSA-N
XLogP3.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid?
The IUPAC name of (5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid (CID 11854126) is (5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid.
What is the SMILES notation for (5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid?
The canonical SMILES for (5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid is CNC[C@H]1c2cc(Cl)ccc2Oc2ccccc2[C@@H]1C(=O)O.
What is the InChIKey of (5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid?
The InChIKey is CDCWWLYYNIFTQA-BBRMVZONSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-19-9-13-12-8-10(18)6-7-15(12)22-14-5-3-2-4-11(14)16(13)17(20)21/h2-8,13,16,19H,9H2,1H3,(H,20,21)/t13-,16-/m0/s1.
What are the key properties of (5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid?
(5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid has a molecular weight of 317.77 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-chloro-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid is sourced from PubChem (CID 11854126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).