12-chloro-5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride

C22H23Cl3N6O4S — CID 22614814

IUPAC12-chloro-5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride
SMILESCOc1cccc2c1N1CCN(CCn3c(=O)[nH]c4c(sc5ncc(Cl)nc54)c3=O)CC1CO2.Cl.Cl
InChIInChI=1S/C22H21ClN6O4S.2ClH/c1-32-13-3-2-4-14-18(13)28-7-5-27(10-12(28)11-33-14)6-8-29-21(30)19-16(26-22(29)31)17-20(34-19)24-9-15(23)25-17;;/h2-4,9,12H,5-8,10-11H2,1H3,(H,26,31);2*1H
InChIKeyQFEFLTMLXRTXKX-UHFFFAOYSA-N
MW573.89 g/mol
LogP2.78
Rot. Bonds4

About 12-chloro-5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride

12-chloro-5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride (PubChem CID 22614814) has the molecular formula C22H23Cl3N6O4S and a molecular weight of 573.89 g/mol. Its IUPAC name is 12-chloro-5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride.

Molecular Properties

Compound Name12-chloro-5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride
PubChem CID22614814
Molecular FormulaC22H23Cl3N6O4S
Molecular Weight573.89 g/mol
Exact Mass572.06
IUPAC Name12-chloro-5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride
SMILESCOc1cccc2c1N1CCN(CCn3c(=O)[nH]c4c(sc5ncc(Cl)nc54)c3=O)CC1CO2.Cl.Cl
InChIInChI=1S/C22H21ClN6O4S.2ClH/c1-32-13-3-2-4-14-18(13)28-7-5-27(10-12(28)11-33-14)6-8-29-21(30)19-16(26-22(29)31)17-20(34-19)24-9-15(23)25-17;;/h2-4,9,12H,5-8,10-11H2,1H3,(H,26,31);2*1H
InChIKeyQFEFLTMLXRTXKX-UHFFFAOYSA-N
XLogP2.78
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.89
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 12-chloro-5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-chloro-5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride?
The IUPAC name of 12-chloro-5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride (CID 22614814) is 12-chloro-5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride.
What is the SMILES notation for 12-chloro-5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride?
The canonical SMILES for 12-chloro-5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride is COc1cccc2c1N1CCN(CCn3c(=O)[nH]c4c(sc5ncc(Cl)nc54)c3=O)CC1CO2.Cl.Cl.
What is the InChIKey of 12-chloro-5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride?
The InChIKey is QFEFLTMLXRTXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O4S.2ClH/c1-32-13-3-2-4-14-18(13)28-7-5-27(10-12(28)11-33-14)6-8-29-21(30)19-16(26-22(29)31)17-20(34-19)24-9-15(23)25-17;;/h2-4,9,12H,5-8,10-11H2,1H3,(H,26,31);2*1H.
What are the key properties of 12-chloro-5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride?
12-chloro-5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride has a molecular weight of 573.89 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;dihydrochloride is sourced from PubChem (CID 22614814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).