(11S)-9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol

C14H13NO2 — CID 129395201

IUPAC(11S)-9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol
SMILESCc1ccc2c(c1)[C@@H](O)c1cccnc1CO2
InChIInChI=1S/C14H13NO2/c1-9-4-5-13-11(7-9)14(16)10-3-2-6-15-12(10)8-17-13/h2-7,14,16H,8H2,1H3/t14-/m0/s1
InChIKeyWZTRQSMHRONCDP-AWEZNQCLSA-N
MW227.26 g/mol
LogP2.36
Rot. Bonds

About (11S)-9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol

(11S)-9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol (PubChem CID 129395201) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is (11S)-9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol.

Molecular Properties

Compound Name(11S)-9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol
PubChem CID129395201
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name(11S)-9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol
SMILESCc1ccc2c(c1)[C@@H](O)c1cccnc1CO2
InChIInChI=1S/C14H13NO2/c1-9-4-5-13-11(7-9)14(16)10-3-2-6-15-12(10)8-17-13/h2-7,14,16H,8H2,1H3/t14-/m0/s1
InChIKeyWZTRQSMHRONCDP-AWEZNQCLSA-N
XLogP2.36
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11S)-9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol?
The IUPAC name of (11S)-9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol (CID 129395201) is (11S)-9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol.
What is the SMILES notation for (11S)-9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol?
The canonical SMILES for (11S)-9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol is Cc1ccc2c(c1)[C@@H](O)c1cccnc1CO2.
What is the InChIKey of (11S)-9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol?
The InChIKey is WZTRQSMHRONCDP-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H13NO2/c1-9-4-5-13-11(7-9)14(16)10-3-2-6-15-12(10)8-17-13/h2-7,14,16H,8H2,1H3/t14-/m0/s1.
What are the key properties of (11S)-9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol?
(11S)-9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol has a molecular weight of 227.26 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol is sourced from PubChem (CID 129395201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).