1-[(5S)-8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl]-N-methylmethanamine

C15H15ClN2O — CID 171472475

IUPAC1-[(5S)-8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl]-N-methylmethanamine
SMILESCNC[C@@H]1Cc2cc(Cl)ccc2Oc2cccnc21
InChIInChI=1S/C15H15ClN2O/c1-17-9-11-7-10-8-12(16)4-5-13(10)19-14-3-2-6-18-15(11)14/h2-6,8,11,17H,7,9H2,1H3/t11-/m0/s1
InChIKeyVBTJICALDWFNEW-NSHDSACASA-N
MW274.75 g/mol
LogP3.39
Rot. Bonds2

About 1-[(5S)-8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl]-N-methylmethanamine

1-[(5S)-8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl]-N-methylmethanamine (PubChem CID 171472475) has the molecular formula C15H15ClN2O and a molecular weight of 274.75 g/mol. Its IUPAC name is 1-[(5S)-8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(5S)-8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl]-N-methylmethanamine
PubChem CID171472475
Molecular FormulaC15H15ClN2O
Molecular Weight274.75 g/mol
Exact Mass274.09
IUPAC Name1-[(5S)-8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl]-N-methylmethanamine
SMILESCNC[C@@H]1Cc2cc(Cl)ccc2Oc2cccnc21
InChIInChI=1S/C15H15ClN2O/c1-17-9-11-7-10-8-12(16)4-5-13(10)19-14-3-2-6-18-15(11)14/h2-6,8,11,17H,7,9H2,1H3/t11-/m0/s1
InChIKeyVBTJICALDWFNEW-NSHDSACASA-N
XLogP3.39
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[(5S)-8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl]-N-methylmethanamine (CID 171472475) is 1-[(5S)-8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(5S)-8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(5S)-8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl]-N-methylmethanamine is CNC[C@@H]1Cc2cc(Cl)ccc2Oc2cccnc21.
What is the InChIKey of 1-[(5S)-8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl]-N-methylmethanamine?
The InChIKey is VBTJICALDWFNEW-NSHDSACASA-N. The full InChI is InChI=1S/C15H15ClN2O/c1-17-9-11-7-10-8-12(16)4-5-13(10)19-14-3-2-6-18-15(11)14/h2-6,8,11,17H,7,9H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(5S)-8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl]-N-methylmethanamine?
1-[(5S)-8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl]-N-methylmethanamine has a molecular weight of 274.75 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl]-N-methylmethanamine is sourced from PubChem (CID 171472475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).