(4R)-4-benzyl-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one

C17H17NO2 — CID 97102711

IUPAC(4R)-4-benzyl-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one
SMILESO=C1N[C@H](Cc2ccccc2)COCc2ccccc21
InChIInChI=1S/C17H17NO2/c19-17-16-9-5-4-8-14(16)11-20-12-15(18-17)10-13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H,18,19)/t15-/m1/s1
InChIKeyWDZMWJMIWQDPGT-OAHLLOKOSA-N
MW267.33 g/mol
LogP2.56
Rot. Bonds2

About (4R)-4-benzyl-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one

(4R)-4-benzyl-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one (PubChem CID 97102711) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (4R)-4-benzyl-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one.

Molecular Properties

Compound Name(4R)-4-benzyl-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one
PubChem CID97102711
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(4R)-4-benzyl-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one
SMILESO=C1N[C@H](Cc2ccccc2)COCc2ccccc21
InChIInChI=1S/C17H17NO2/c19-17-16-9-5-4-8-14(16)11-20-12-15(18-17)10-13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H,18,19)/t15-/m1/s1
InChIKeyWDZMWJMIWQDPGT-OAHLLOKOSA-N
XLogP2.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-benzyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine
CID 97102714
(5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone
CID 21457258
lithium (4S)-4-benzyl-1,3-oxazolidin-2-one
CID 21353540
(3S)-3-ethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 92977970
4-benzyl-1,3-oxazolidine
CID 22719793
(3S,6Z)-3-benzyl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione
CID 102189345
N-benzyl-2-oxo-2-[(11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]acetamide
CID 155409492
12-oxo-3-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-10-carbaldehyde
CID 145437466
(5R)-5-benzylpyrrolidin-2-one
CID 740530
(5S)-5-[(4-methoxyphenyl)methyl]morpholin-3-one
CID 166471827
3-benzyl-3,4-dihydroisochromen-1-one
CID 10728624
5-[(4-hydroxyphenyl)methyl]morpholine-2,3-dione
CID 21335894

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one?
The IUPAC name of (4R)-4-benzyl-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one (CID 97102711) is (4R)-4-benzyl-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one.
What is the SMILES notation for (4R)-4-benzyl-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one?
The canonical SMILES for (4R)-4-benzyl-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one is O=C1N[C@H](Cc2ccccc2)COCc2ccccc21.
What is the InChIKey of (4R)-4-benzyl-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one?
The InChIKey is WDZMWJMIWQDPGT-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17NO2/c19-17-16-9-5-4-8-14(16)11-20-12-15(18-17)10-13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H,18,19)/t15-/m1/s1.
What are the key properties of (4R)-4-benzyl-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one?
(4R)-4-benzyl-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one has a molecular weight of 267.33 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one is sourced from PubChem (CID 97102711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).