(3S)-3-methyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine

C15H16N2O — CID 172909041

IUPAC(3S)-3-methyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESC[C@H]1COc2ccc(-c3cccnc3)cc2CN1
InChIInChI=1S/C15H16N2O/c1-11-10-18-15-5-4-12(7-14(15)9-17-11)13-3-2-6-16-8-13/h2-8,11,17H,9-10H2,1H3/t11-/m0/s1
InChIKeyKWDFJSNCMWPYSX-NSHDSACASA-N
MW240.31 g/mol
LogP2.62
Rot. Bonds1

About (3S)-3-methyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine

(3S)-3-methyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 172909041) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is (3S)-3-methyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name(3S)-3-methyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID172909041
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name(3S)-3-methyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESC[C@H]1COc2ccc(-c3cccnc3)cc2CN1
InChIInChI=1S/C15H16N2O/c1-11-10-18-15-5-4-12(7-14(15)9-17-11)13-3-2-6-16-8-13/h2-8,11,17H,9-10H2,1H3/t11-/m0/s1
InChIKeyKWDFJSNCMWPYSX-NSHDSACASA-N
XLogP2.62
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-methyl-7-pyrimidin-5-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 172908762
(3S)-7-(4-chlorophenyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 172909040
3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 75480508
(3-fluoro-2-pyridinyl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 171145085
(3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 171145098
6-pyridin-3-yl-2,3-dihydrochromen-4-one
CID 125180520
6-pyridin-3-yl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 169410365
[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137476884
4-methyl-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine
CID 25180102
3-azulen-6-ylpyridine
CID 86232079
3-[4-[18-(4-pyridin-3-ylphenyl)-8,14-dioxa-1-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]pyridine
CID 144879283
5-pyridin-3-yl-2,3-dihydroinden-1-one
CID 18407230

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of (3S)-3-methyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 172909041) is (3S)-3-methyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for (3S)-3-methyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for (3S)-3-methyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine is C[C@H]1COc2ccc(-c3cccnc3)cc2CN1.
What is the InChIKey of (3S)-3-methyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is KWDFJSNCMWPYSX-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N2O/c1-11-10-18-15-5-4-12(7-14(15)9-17-11)13-3-2-6-16-8-13/h2-8,11,17H,9-10H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-methyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
(3S)-3-methyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 240.31 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 172909041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).