10-(2-chloroethyl)-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;1-(4-chloro-2-fluorophenyl)piperazine

C21H22Cl2FN9 — CID 162215938

IUPAC10-(2-chloroethyl)-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;1-(4-chloro-2-fluorophenyl)piperazine
SMILESCC#Cc1nc2c3cnn(CCCl)c3nc(N)n2n1.Fc1cc(Cl)ccc1N1CCNCC1
InChIInChI=1S/C11H10ClN7.C10H12ClFN2/c1-2-3-8-15-10-7-6-14-18(5-4-12)9(7)16-11(13)19(10)17-8;11-8-1-2-10(9(12)7-8)14-5-3-13-4-6-14/h6H,4-5H2,1H3,(H2,13,16);1-2,7,13H,3-6H2
InChIKeyZTLSXLXBLCKICP-UHFFFAOYSA-N
MW490.37 g/mol
LogP2.56
Rot. Bonds3

About 10-(2-chloroethyl)-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;1-(4-chloro-2-fluorophenyl)piperazine

10-(2-chloroethyl)-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;1-(4-chloro-2-fluorophenyl)piperazine (PubChem CID 162215938) has the molecular formula C21H22Cl2FN9 and a molecular weight of 490.37 g/mol. Its IUPAC name is 10-(2-chloroethyl)-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;1-(4-chloro-2-fluorophenyl)piperazine.

Molecular Properties

Compound Name10-(2-chloroethyl)-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;1-(4-chloro-2-fluorophenyl)piperazine
PubChem CID162215938
Molecular FormulaC21H22Cl2FN9
Molecular Weight490.37 g/mol
Exact Mass489.14
IUPAC Name10-(2-chloroethyl)-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;1-(4-chloro-2-fluorophenyl)piperazine
SMILESCC#Cc1nc2c3cnn(CCCl)c3nc(N)n2n1.Fc1cc(Cl)ccc1N1CCNCC1
InChIInChI=1S/C11H10ClN7.C10H12ClFN2/c1-2-3-8-15-10-7-6-14-18(5-4-12)9(7)16-11(13)19(10)17-8;11-8-1-2-10(9(12)7-8)14-5-3-13-4-6-14/h6H,4-5H2,1H3,(H2,13,16);1-2,7,13H,3-6H2
InChIKeyZTLSXLXBLCKICP-UHFFFAOYSA-N
XLogP2.56
TPSA102.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 10-(2-chloroethyl)-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;1-(4-chloro-2-fluorophenyl)piperazine with MolForge

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Related Compounds

10-[2-[4-(6-fluoro-3-methyl-2,3-dihydro-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 134573825
1-(4-chloro-2-fluorophenyl)piperazine
CID 2783123
10-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 146467786
3-[2-[4-(2-fluoro-5-pyrazol-1-ylphenyl)piperazin-1-yl]ethyl]-8-prop-1-ynyl-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 155579770
(1R)-1-[3-[4-[2-[7-amino-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]ethanol;10-[2-[4-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;tert-butyl-[(1R)-1-(4-fluoro-3-piperazin-1-ylphenyl)ethoxy]-dimethylsilane;10-(2-chloroethyl)-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 158461747
10-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 146467261
6-fluoro-3-methyl-5-[4-[2-(4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,2-benzoxazole
CID 155030052
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl methanesulfonate;1-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazine;10-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 158373449
10-[2-[4-[2-fluoro-4-(morpholin-3-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 146468269
10-[2-[4-[5-(azetidin-3-yloxy)-2,4-difluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 146467852
10-[2-[4-[2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethyl]-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 67578157
5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine
CID 156503673

Frequently Asked Questions

What is the IUPAC name of 10-(2-chloroethyl)-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;1-(4-chloro-2-fluorophenyl)piperazine?
The IUPAC name of 10-(2-chloroethyl)-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;1-(4-chloro-2-fluorophenyl)piperazine (CID 162215938) is 10-(2-chloroethyl)-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;1-(4-chloro-2-fluorophenyl)piperazine.
What is the SMILES notation for 10-(2-chloroethyl)-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;1-(4-chloro-2-fluorophenyl)piperazine?
The canonical SMILES for 10-(2-chloroethyl)-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;1-(4-chloro-2-fluorophenyl)piperazine is CC#Cc1nc2c3cnn(CCCl)c3nc(N)n2n1.Fc1cc(Cl)ccc1N1CCNCC1.
What is the InChIKey of 10-(2-chloroethyl)-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;1-(4-chloro-2-fluorophenyl)piperazine?
The InChIKey is ZTLSXLXBLCKICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN7.C10H12ClFN2/c1-2-3-8-15-10-7-6-14-18(5-4-12)9(7)16-11(13)19(10)17-8;11-8-1-2-10(9(12)7-8)14-5-3-13-4-6-14/h6H,4-5H2,1H3,(H2,13,16);1-2,7,13H,3-6H2.
What are the key properties of 10-(2-chloroethyl)-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;1-(4-chloro-2-fluorophenyl)piperazine?
10-(2-chloroethyl)-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;1-(4-chloro-2-fluorophenyl)piperazine has a molecular weight of 490.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloroethyl)-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;1-(4-chloro-2-fluorophenyl)piperazine is sourced from PubChem (CID 162215938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).