(4S)-4-benzyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine

C17H19NO — CID 97102714

IUPAC(4S)-4-benzyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine
SMILESc1ccc(C[C@H]2COCc3ccccc3CN2)cc1
InChIInChI=1S/C17H19NO/c1-2-6-14(7-3-1)10-17-13-19-12-16-9-5-4-8-15(16)11-18-17/h1-9,17-18H,10-13H2/t17-/m0/s1
InChIKeyFIDDBFSBYXUIQD-KRWDZBQOSA-N
MW253.35 g/mol
LogP2.92
Rot. Bonds2

About (4S)-4-benzyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine

(4S)-4-benzyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine (PubChem CID 97102714) has the molecular formula C17H19NO and a molecular weight of 253.35 g/mol. Its IUPAC name is (4S)-4-benzyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine.

Molecular Properties

Compound Name(4S)-4-benzyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine
PubChem CID97102714
Molecular FormulaC17H19NO
Molecular Weight253.35 g/mol
Exact Mass253.15
IUPAC Name(4S)-4-benzyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine
SMILESc1ccc(C[C@H]2COCc3ccccc3CN2)cc1
InChIInChI=1S/C17H19NO/c1-2-6-14(7-3-1)10-17-13-19-12-16-9-5-4-8-15(16)11-18-17/h1-9,17-18H,10-13H2/t17-/m0/s1
InChIKeyFIDDBFSBYXUIQD-KRWDZBQOSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S)-4-benzyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine with MolForge

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Related Compounds

4-benzyl-1,3-oxazolidine
CID 22719793
(4R)-4-benzyl-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one
CID 97102711
[(4S)-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-4-yl]methyl methanesulfonate
CID 90160783
3-benzyl-5-cyclopropyl-1,2,3,4-tetrahydroisoquinoline
CID 79970904
3-benzyl-8-fluoro-1,2,3,4-tetrahydroisoquinoline
CID 59323086
3-benzyl-2,3,4,5-tetrahydro-1H-benzo[h][1,4]benzodiazepine
CID 18422490
2-benzyl-1,2,3,4-tetrahydrobenzo[f]isoquinoline
CID 62721697
3-benzyl-7-chloro-1,2,3,4-tetrahydroisoquinoline
CID 62721512
ethyl 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine-4-carboxylate
CID 72734254
(3S)-3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline
CID 67709513
3-benzyl-5-(difluoromethyl)morpholine
CID 137409064
3-benzyl-4-ethyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 79007517

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine?
The IUPAC name of (4S)-4-benzyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine (CID 97102714) is (4S)-4-benzyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine.
What is the SMILES notation for (4S)-4-benzyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine?
The canonical SMILES for (4S)-4-benzyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine is c1ccc(C[C@H]2COCc3ccccc3CN2)cc1.
What is the InChIKey of (4S)-4-benzyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine?
The InChIKey is FIDDBFSBYXUIQD-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19NO/c1-2-6-14(7-3-1)10-17-13-19-12-16-9-5-4-8-15(16)11-18-17/h1-9,17-18H,10-13H2/t17-/m0/s1.
What are the key properties of (4S)-4-benzyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine?
(4S)-4-benzyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine has a molecular weight of 253.35 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine is sourced from PubChem (CID 97102714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).