(1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene

C16H16Cl2N2 — CID 91028007

IUPAC(1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1nc3cc(Cl)c(Cl)cc3nc12
InChIInChI=1S/C16H16Cl2N2/c1-15(2)8-4-5-16(15,3)14-13(8)19-11-6-9(17)10(18)7-12(11)20-14/h6-8H,4-5H2,1-3H3/t8-,16+/m1/s1
InChIKeyOXHYDRSYPKCRPS-BCTVWOGZSA-N
MW307.22 g/mol
LogP5.11
Rot. Bonds

About (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene

(1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene (PubChem CID 91028007) has the molecular formula C16H16Cl2N2 and a molecular weight of 307.22 g/mol. Its IUPAC name is (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene.

Molecular Properties

Compound Name(1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
PubChem CID91028007
Molecular FormulaC16H16Cl2N2
Molecular Weight307.22 g/mol
Exact Mass306.07
IUPAC Name(1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1nc3cc(Cl)c(Cl)cc3nc12
InChIInChI=1S/C16H16Cl2N2/c1-15(2)8-4-5-16(15,3)14-13(8)19-11-6-9(17)10(18)7-12(11)20-14/h6-8H,4-5H2,1-3H3/t8-,16+/m1/s1
InChIKeyOXHYDRSYPKCRPS-BCTVWOGZSA-N
XLogP5.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.22
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene?
The IUPAC name of (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene (CID 91028007) is (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene.
What is the SMILES notation for (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene?
The canonical SMILES for (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene is CC1(C)[C@@H]2CC[C@@]1(C)c1nc3cc(Cl)c(Cl)cc3nc12.
What is the InChIKey of (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene?
The InChIKey is OXHYDRSYPKCRPS-BCTVWOGZSA-N. The full InChI is InChI=1S/C16H16Cl2N2/c1-15(2)8-4-5-16(15,3)14-13(8)19-11-6-9(17)10(18)7-12(11)20-14/h6-8H,4-5H2,1-3H3/t8-,16+/m1/s1.
What are the key properties of (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene?
(1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene has a molecular weight of 307.22 g/mol, XLogP of 5.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene is sourced from PubChem (CID 91028007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).