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

C19H17Cl2N3O2 — CID 155684178

IUPAC(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile
SMILESN#Cc1cc2c(c(Cl)c1-c1c(O)cccc1Cl)OC[C@H]1CNCCN1C2
InChIInChI=1S/C19H17Cl2N3O2/c20-14-2-1-3-15(25)17(14)16-11(7-22)6-12-9-24-5-4-23-8-13(24)10-26-19(12)18(16)21/h1-3,6,13,23,25H,4-5,8-10H2/t13-/m1/s1
InChIKeyHJCUKQZLEOUSLL-CYBMUJFWSA-N
MW390.27 g/mol
LogP3.40
Rot. Bonds1

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

(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile (PubChem CID 155684178) has the molecular formula C19H17Cl2N3O2 and a molecular weight of 390.27 g/mol. Its IUPAC name is (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile.

Molecular Properties

Compound Name(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile
PubChem CID155684178
Molecular FormulaC19H17Cl2N3O2
Molecular Weight390.27 g/mol
Exact Mass389.07
IUPAC Name(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile
SMILESN#Cc1cc2c(c(Cl)c1-c1c(O)cccc1Cl)OC[C@H]1CNCCN1C2
InChIInChI=1S/C19H17Cl2N3O2/c20-14-2-1-3-15(25)17(14)16-11(7-22)6-12-9-24-5-4-23-8-13(24)10-26-19(12)18(16)21/h1-3,6,13,23,25H,4-5,8-10H2/t13-/m1/s1
InChIKeyHJCUKQZLEOUSLL-CYBMUJFWSA-N
XLogP3.40
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile?
The IUPAC name of (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile (CID 155684178) is (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile.
What is the SMILES notation for (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile?
The canonical SMILES for (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile is N#Cc1cc2c(c(Cl)c1-c1c(O)cccc1Cl)OC[C@H]1CNCCN1C2.
What is the InChIKey of (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile?
The InChIKey is HJCUKQZLEOUSLL-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2/c20-14-2-1-3-15(25)17(14)16-11(7-22)6-12-9-24-5-4-23-8-13(24)10-26-19(12)18(16)21/h1-3,6,13,23,25H,4-5,8-10H2/t13-/m1/s1.
What are the key properties of (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile?
(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile has a molecular weight of 390.27 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile is sourced from PubChem (CID 155684178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).