(1S,13S,15S)-6-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one

C21H24ClN3O — CID 44562633

IUPAC(1S,13S,15S)-6-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one
SMILESCC1(C)c2[nH]c3ccc(Cl)cc3c2C[C@@]23CN4CCC[C@]4(C[C@@H]12)C(=O)N3
InChIInChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-8-12(22)4-5-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1
InChIKeyOLTNNHBFPVARTE-DQLDELGASA-N
MW369.90 g/mol
LogP3.38
Rot. Bonds

About (1S,13S,15S)-6-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one

(1S,13S,15S)-6-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one (PubChem CID 44562633) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is (1S,13S,15S)-6-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one.

Molecular Properties

Compound Name(1S,13S,15S)-6-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one
PubChem CID44562633
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name(1S,13S,15S)-6-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one
SMILESCC1(C)c2[nH]c3ccc(Cl)cc3c2C[C@@]23CN4CCC[C@]4(C[C@@H]12)C(=O)N3
InChIInChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-8-12(22)4-5-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1
InChIKeyOLTNNHBFPVARTE-DQLDELGASA-N
XLogP3.38
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,13S,15S)-6-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13S,15S)-6-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one?
The IUPAC name of (1S,13S,15S)-6-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one (CID 44562633) is (1S,13S,15S)-6-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one.
What is the SMILES notation for (1S,13S,15S)-6-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one?
The canonical SMILES for (1S,13S,15S)-6-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one is CC1(C)c2[nH]c3ccc(Cl)cc3c2C[C@@]23CN4CCC[C@]4(C[C@@H]12)C(=O)N3.
What is the InChIKey of (1S,13S,15S)-6-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one?
The InChIKey is OLTNNHBFPVARTE-DQLDELGASA-N. The full InChI is InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-8-12(22)4-5-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1.
What are the key properties of (1S,13S,15S)-6-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one?
(1S,13S,15S)-6-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one has a molecular weight of 369.90 g/mol, XLogP of 3.38, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S,15S)-6-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one is sourced from PubChem (CID 44562633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).