(4aR)-9-chloro-7-fluoro-8-(2-methoxy-6-methylphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine

C20H22ClFN2O2 — CID 155684545

IUPAC(4aR)-9-chloro-7-fluoro-8-(2-methoxy-6-methylphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine
SMILESCOc1cccc(C)c1-c1c(Cl)cc2c(c1F)OC[C@H]1CNCCN1C2
InChIInChI=1S/C20H22ClFN2O2/c1-12-4-3-5-16(25-2)17(12)18-15(21)8-13-10-24-7-6-23-9-14(24)11-26-20(13)19(18)22/h3-5,8,14,23H,6-7,9-11H2,1-2H3/t14-/m1/s1
InChIKeyOZAIUMBEGGFZIB-CQSZACIVSA-N
MW376.86 g/mol
LogP3.63
Rot. Bonds2

About (4aR)-9-chloro-7-fluoro-8-(2-methoxy-6-methylphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine

(4aR)-9-chloro-7-fluoro-8-(2-methoxy-6-methylphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine (PubChem CID 155684545) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is (4aR)-9-chloro-7-fluoro-8-(2-methoxy-6-methylphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine.

Molecular Properties

Compound Name(4aR)-9-chloro-7-fluoro-8-(2-methoxy-6-methylphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine
PubChem CID155684545
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name(4aR)-9-chloro-7-fluoro-8-(2-methoxy-6-methylphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine
SMILESCOc1cccc(C)c1-c1c(Cl)cc2c(c1F)OC[C@H]1CNCCN1C2
InChIInChI=1S/C20H22ClFN2O2/c1-12-4-3-5-16(25-2)17(12)18-15(21)8-13-10-24-7-6-23-9-14(24)11-26-20(13)19(18)22/h3-5,8,14,23H,6-7,9-11H2,1-2H3/t14-/m1/s1
InChIKeyOZAIUMBEGGFZIB-CQSZACIVSA-N
XLogP3.63
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR)-9-chloro-7-fluoro-8-(2-methoxy-6-methylphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR)-9-chloro-7-fluoro-8-(2-methoxy-6-methylphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine?
The IUPAC name of (4aR)-9-chloro-7-fluoro-8-(2-methoxy-6-methylphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine (CID 155684545) is (4aR)-9-chloro-7-fluoro-8-(2-methoxy-6-methylphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine.
What is the SMILES notation for (4aR)-9-chloro-7-fluoro-8-(2-methoxy-6-methylphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine?
The canonical SMILES for (4aR)-9-chloro-7-fluoro-8-(2-methoxy-6-methylphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine is COc1cccc(C)c1-c1c(Cl)cc2c(c1F)OC[C@H]1CNCCN1C2.
What is the InChIKey of (4aR)-9-chloro-7-fluoro-8-(2-methoxy-6-methylphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine?
The InChIKey is OZAIUMBEGGFZIB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c1-12-4-3-5-16(25-2)17(12)18-15(21)8-13-10-24-7-6-23-9-14(24)11-26-20(13)19(18)22/h3-5,8,14,23H,6-7,9-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (4aR)-9-chloro-7-fluoro-8-(2-methoxy-6-methylphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine?
(4aR)-9-chloro-7-fluoro-8-(2-methoxy-6-methylphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine has a molecular weight of 376.86 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-9-chloro-7-fluoro-8-(2-methoxy-6-methylphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine is sourced from PubChem (CID 155684545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).