(4S,9aR)-8-[(6-chloro-2H-chromen-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C20H25ClN2O2 — CID 157016573

IUPAC(4S,9aR)-8-[(6-chloro-2H-chromen-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESClc1ccc2c(c1)C=C(CN1CCN3[C@@H](COC[C@@H]3C3CC3)C1)CO2
InChIInChI=1S/C20H25ClN2O2/c21-17-3-4-20-16(8-17)7-14(11-25-20)9-22-5-6-23-18(10-22)12-24-13-19(23)15-1-2-15/h3-4,7-8,15,18-19H,1-2,5-6,9-13H2/t18-,19-/m1/s1
InChIKeyAWFSYRVTYOLJOV-RTBURBONSA-N
MW360.89 g/mol
LogP2.91
Rot. Bonds3

About (4S,9aR)-8-[(6-chloro-2H-chromen-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

(4S,9aR)-8-[(6-chloro-2H-chromen-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 157016573) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is (4S,9aR)-8-[(6-chloro-2H-chromen-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(4S,9aR)-8-[(6-chloro-2H-chromen-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID157016573
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name(4S,9aR)-8-[(6-chloro-2H-chromen-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESClc1ccc2c(c1)C=C(CN1CCN3[C@@H](COC[C@@H]3C3CC3)C1)CO2
InChIInChI=1S/C20H25ClN2O2/c21-17-3-4-20-16(8-17)7-14(11-25-20)9-22-5-6-23-18(10-22)12-24-13-19(23)15-1-2-15/h3-4,7-8,15,18-19H,1-2,5-6,9-13H2/t18-,19-/m1/s1
InChIKeyAWFSYRVTYOLJOV-RTBURBONSA-N
XLogP2.91
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,9aR)-8-[(6-chloro-2H-chromen-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-8-[(6-chloro-2H-chromen-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (4S,9aR)-8-[(6-chloro-2H-chromen-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 157016573) is (4S,9aR)-8-[(6-chloro-2H-chromen-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (4S,9aR)-8-[(6-chloro-2H-chromen-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (4S,9aR)-8-[(6-chloro-2H-chromen-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is Clc1ccc2c(c1)C=C(CN1CCN3[C@@H](COC[C@@H]3C3CC3)C1)CO2.
What is the InChIKey of (4S,9aR)-8-[(6-chloro-2H-chromen-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is AWFSYRVTYOLJOV-RTBURBONSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c21-17-3-4-20-16(8-17)7-14(11-25-20)9-22-5-6-23-18(10-22)12-24-13-19(23)15-1-2-15/h3-4,7-8,15,18-19H,1-2,5-6,9-13H2/t18-,19-/m1/s1.
What are the key properties of (4S,9aR)-8-[(6-chloro-2H-chromen-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(4S,9aR)-8-[(6-chloro-2H-chromen-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 360.89 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-8-[(6-chloro-2H-chromen-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 157016573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).