(1S,13R,15S)-6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-20-one

C21H23Cl2N3O — CID 44563217

IUPAC(1S,13R,15S)-6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-20-one
SMILESCC1(C)c2[nH]c3cc(Cl)c(Cl)cc3c2C[C@@]23NC[C@]4(CCCN4C2=O)C[C@H]13
InChIInChI=1S/C21H23Cl2N3O/c1-19(2)16-9-20-4-3-5-26(20)18(27)21(16,24-10-20)8-12-11-6-13(22)14(23)7-15(11)25-17(12)19/h6-7,16,24-25H,3-5,8-10H2,1-2H3/t16-,20+,21+/m1/s1
InChIKeyRHXYWMKZOPEVBY-CZAAIQMYSA-N
MW404.34 g/mol
LogP4.03
Rot. Bonds

About (1S,13R,15S)-6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-20-one

(1S,13R,15S)-6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-20-one (PubChem CID 44563217) has the molecular formula C21H23Cl2N3O and a molecular weight of 404.34 g/mol. Its IUPAC name is (1S,13R,15S)-6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-20-one.

Molecular Properties

Compound Name(1S,13R,15S)-6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-20-one
PubChem CID44563217
Molecular FormulaC21H23Cl2N3O
Molecular Weight404.34 g/mol
Exact Mass403.12
IUPAC Name(1S,13R,15S)-6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-20-one
SMILESCC1(C)c2[nH]c3cc(Cl)c(Cl)cc3c2C[C@@]23NC[C@]4(CCCN4C2=O)C[C@H]13
InChIInChI=1S/C21H23Cl2N3O/c1-19(2)16-9-20-4-3-5-26(20)18(27)21(16,24-10-20)8-12-11-6-13(22)14(23)7-15(11)25-17(12)19/h6-7,16,24-25H,3-5,8-10H2,1-2H3/t16-,20+,21+/m1/s1
InChIKeyRHXYWMKZOPEVBY-CZAAIQMYSA-N
XLogP4.03
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,13R,15S)-6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R,15S)-6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-20-one?
The IUPAC name of (1S,13R,15S)-6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-20-one (CID 44563217) is (1S,13R,15S)-6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-20-one.
What is the SMILES notation for (1S,13R,15S)-6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-20-one?
The canonical SMILES for (1S,13R,15S)-6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-20-one is CC1(C)c2[nH]c3cc(Cl)c(Cl)cc3c2C[C@@]23NC[C@]4(CCCN4C2=O)C[C@H]13.
What is the InChIKey of (1S,13R,15S)-6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-20-one?
The InChIKey is RHXYWMKZOPEVBY-CZAAIQMYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O/c1-19(2)16-9-20-4-3-5-26(20)18(27)21(16,24-10-20)8-12-11-6-13(22)14(23)7-15(11)25-17(12)19/h6-7,16,24-25H,3-5,8-10H2,1-2H3/t16-,20+,21+/m1/s1.
What are the key properties of (1S,13R,15S)-6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-20-one?
(1S,13R,15S)-6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-20-one has a molecular weight of 404.34 g/mol, XLogP of 4.03, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,15S)-6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-20-one is sourced from PubChem (CID 44563217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).