(5S)-3-chloro-2-methoxy-5-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine

C11H15ClN2O — CID 24824712

IUPAC(5S)-3-chloro-2-methoxy-5-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine
SMILESCOc1nc2c(cc1Cl)[C@H](C)CNCC2
InChIInChI=1S/C11H15ClN2O/c1-7-6-13-4-3-10-8(7)5-9(12)11(14-10)15-2/h5,7,13H,3-4,6H2,1-2H3/t7-/m1/s1
InChIKeyLKXCNUXPRVOTNR-SSDOTTSWSA-N
MW226.71 g/mol
LogP1.99
Rot. Bonds1

About (5S)-3-chloro-2-methoxy-5-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine

(5S)-3-chloro-2-methoxy-5-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine (PubChem CID 24824712) has the molecular formula C11H15ClN2O and a molecular weight of 226.71 g/mol. Its IUPAC name is (5S)-3-chloro-2-methoxy-5-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine.

Molecular Properties

Compound Name(5S)-3-chloro-2-methoxy-5-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine
PubChem CID24824712
Molecular FormulaC11H15ClN2O
Molecular Weight226.71 g/mol
Exact Mass226.09
IUPAC Name(5S)-3-chloro-2-methoxy-5-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine
SMILESCOc1nc2c(cc1Cl)[C@H](C)CNCC2
InChIInChI=1S/C11H15ClN2O/c1-7-6-13-4-3-10-8(7)5-9(12)11(14-10)15-2/h5,7,13H,3-4,6H2,1-2H3/t7-/m1/s1
InChIKeyLKXCNUXPRVOTNR-SSDOTTSWSA-N
XLogP1.99
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-chloro-2-methoxy-5-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine?
The IUPAC name of (5S)-3-chloro-2-methoxy-5-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine (CID 24824712) is (5S)-3-chloro-2-methoxy-5-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine.
What is the SMILES notation for (5S)-3-chloro-2-methoxy-5-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine?
The canonical SMILES for (5S)-3-chloro-2-methoxy-5-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine is COc1nc2c(cc1Cl)[C@H](C)CNCC2.
What is the InChIKey of (5S)-3-chloro-2-methoxy-5-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine?
The InChIKey is LKXCNUXPRVOTNR-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H15ClN2O/c1-7-6-13-4-3-10-8(7)5-9(12)11(14-10)15-2/h5,7,13H,3-4,6H2,1-2H3/t7-/m1/s1.
What are the key properties of (5S)-3-chloro-2-methoxy-5-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine?
(5S)-3-chloro-2-methoxy-5-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine has a molecular weight of 226.71 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-chloro-2-methoxy-5-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine is sourced from PubChem (CID 24824712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).