2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol

C22H23Cl2N3O — CID 71008132

IUPAC2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol
SMILESCC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2N3O/c1-22(28,14-4-6-15(23)7-5-14)13-27-19-8-10-26-9-2-3-18(26)20(19)17-11-16(24)12-25-21(17)27/h4-7,11-12,18,28H,2-3,8-10,13H2,1H3
InChIKeyNCVLMBGVLKDUQE-UHFFFAOYSA-N
MW416.35 g/mol
LogP4.94
Rot. Bonds3

About 2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol

2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol (PubChem CID 71008132) has the molecular formula C22H23Cl2N3O and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol
PubChem CID71008132
Molecular FormulaC22H23Cl2N3O
Molecular Weight416.35 g/mol
Exact Mass415.12
IUPAC Name2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol
SMILESCC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2N3O/c1-22(28,14-4-6-15(23)7-5-14)13-27-19-8-10-26-9-2-3-18(26)20(19)17-11-16(24)12-25-21(17)27/h4-7,11-12,18,28H,2-3,8-10,13H2,1H3
InChIKeyNCVLMBGVLKDUQE-UHFFFAOYSA-N
XLogP4.94
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol?
The IUPAC name of 2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol (CID 71008132) is 2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol?
The canonical SMILES for 2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol is CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol?
The InChIKey is NCVLMBGVLKDUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O/c1-22(28,14-4-6-15(23)7-5-14)13-27-19-8-10-26-9-2-3-18(26)20(19)17-11-16(24)12-25-21(17)27/h4-7,11-12,18,28H,2-3,8-10,13H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol?
2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol has a molecular weight of 416.35 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol is sourced from PubChem (CID 71008132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).