(13aS)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one

C16H17ClN2O3 — CID 174181014

IUPAC(13aS)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one
SMILESC=CC(=O)N1CCN2C(=O)c3cc(Cl)ccc3OCC[C@H]2C1
InChIInChI=1S/C16H17ClN2O3/c1-2-15(20)18-6-7-19-12(10-18)5-8-22-14-4-3-11(17)9-13(14)16(19)21/h2-4,9,12H,1,5-8,10H2/t12-/m0/s1
InChIKeyNWQFNLVUIXIKGL-LBPRGKRZSA-N
MW320.78 g/mol
LogP1.96
Rot. Bonds1

About (13aS)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one

(13aS)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one (PubChem CID 174181014) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is (13aS)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one.

Molecular Properties

Compound Name(13aS)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one
PubChem CID174181014
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Name(13aS)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one
SMILESC=CC(=O)N1CCN2C(=O)c3cc(Cl)ccc3OCC[C@H]2C1
InChIInChI=1S/C16H17ClN2O3/c1-2-15(20)18-6-7-19-12(10-18)5-8-22-14-4-3-11(17)9-13(14)16(19)21/h2-4,9,12H,1,5-8,10H2/t12-/m0/s1
InChIKeyNWQFNLVUIXIKGL-LBPRGKRZSA-N
XLogP1.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (13aS)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one with MolForge

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Related Compounds

9-(2-amino-1,3-benzoxazol-4-yl)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one
CID 167101767
(13aS)-9-(2-amino-1-benzothiophen-4-yl)-8-chloro-6-oxo-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocine-2-carboxylic acid
CID 174174179
4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-5,6-dihydro-1-benzothiophene-3-carbonitrile
CID 176828237
(2S,3E,5E,8E)-9-amino-6-(10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl)-3-fluoro-2-methyl-2,7-dihydrothionine-8-carbonitrile;ethene
CID 176977776
15-chloro-6-[2-[cyclopentyl(methyl)amino]acetyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 110064607
4-[(13aS)-10-ethyl-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile
CID 177366425
2-[(7R)-12-chloro-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-3-hydroxybenzonitrile
CID 167034601
4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one
CID 70250695
(6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69060460
(6aS)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69063278
1-(oxan-4-yl)-4-prop-2-enoylpiperazin-2-one
CID 139017243
6-chloro-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one
CID 67468989

Frequently Asked Questions

What is the IUPAC name of (13aS)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one?
The IUPAC name of (13aS)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one (CID 174181014) is (13aS)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one.
What is the SMILES notation for (13aS)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one?
The canonical SMILES for (13aS)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one is C=CC(=O)N1CCN2C(=O)c3cc(Cl)ccc3OCC[C@H]2C1.
What is the InChIKey of (13aS)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one?
The InChIKey is NWQFNLVUIXIKGL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-2-15(20)18-6-7-19-12(10-18)5-8-22-14-4-3-11(17)9-13(14)16(19)21/h2-4,9,12H,1,5-8,10H2/t12-/m0/s1.
What are the key properties of (13aS)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one?
(13aS)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one has a molecular weight of 320.78 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-8-chloro-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one is sourced from PubChem (CID 174181014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).