(11R)-14-chloro-5,11-dimethyl-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

C12H15ClN6O — CID 170397501

IUPAC(11R)-14-chloro-5,11-dimethyl-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESC[C@@H]1CCOc2cn(C)nc2Nc2ncc(Cl)c(n2)N1
InChIInChI=1S/C12H15ClN6O/c1-7-3-4-20-9-6-19(2)18-11(9)17-12-14-5-8(13)10(15-7)16-12/h5-7H,3-4H2,1-2H3,(H2,14,15,16,17,18)/t7-/m1/s1
InChIKeyKISGRQVJQUCEDP-SSDOTTSWSA-N
MW294.75 g/mol
LogP2.19
Rot. Bonds

About (11R)-14-chloro-5,11-dimethyl-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

(11R)-14-chloro-5,11-dimethyl-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (PubChem CID 170397501) has the molecular formula C12H15ClN6O and a molecular weight of 294.75 g/mol. Its IUPAC name is (11R)-14-chloro-5,11-dimethyl-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.

Molecular Properties

Compound Name(11R)-14-chloro-5,11-dimethyl-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
PubChem CID170397501
Molecular FormulaC12H15ClN6O
Molecular Weight294.75 g/mol
Exact Mass294.10
IUPAC Name(11R)-14-chloro-5,11-dimethyl-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESC[C@@H]1CCOc2cn(C)nc2Nc2ncc(Cl)c(n2)N1
InChIInChI=1S/C12H15ClN6O/c1-7-3-4-20-9-6-19(2)18-11(9)17-12-14-5-8(13)10(15-7)16-12/h5-7H,3-4H2,1-2H3,(H2,14,15,16,17,18)/t7-/m1/s1
InChIKeyKISGRQVJQUCEDP-SSDOTTSWSA-N
XLogP2.19
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11R)-14-chloro-5,11-dimethyl-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-14-chloro-5,11-dimethyl-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The IUPAC name of (11R)-14-chloro-5,11-dimethyl-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (CID 170397501) is (11R)-14-chloro-5,11-dimethyl-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.
What is the SMILES notation for (11R)-14-chloro-5,11-dimethyl-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The canonical SMILES for (11R)-14-chloro-5,11-dimethyl-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is C[C@@H]1CCOc2cn(C)nc2Nc2ncc(Cl)c(n2)N1.
What is the InChIKey of (11R)-14-chloro-5,11-dimethyl-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The InChIKey is KISGRQVJQUCEDP-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15ClN6O/c1-7-3-4-20-9-6-19(2)18-11(9)17-12-14-5-8(13)10(15-7)16-12/h5-7H,3-4H2,1-2H3,(H2,14,15,16,17,18)/t7-/m1/s1.
What are the key properties of (11R)-14-chloro-5,11-dimethyl-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
(11R)-14-chloro-5,11-dimethyl-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene has a molecular weight of 294.75 g/mol, XLogP of 2.19, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-14-chloro-5,11-dimethyl-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is sourced from PubChem (CID 170397501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).