(1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,9-trien-5-one

C16H19NO — CID 12016303

IUPAC(1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,9-trien-5-one
SMILESCC1(C)[C@H]2Cc3cc4c(nc3[C@@H]1C2)C(=O)CCC4
InChIInChI=1S/C16H19NO/c1-16(2)11-7-10-6-9-4-3-5-13(18)15(9)17-14(10)12(16)8-11/h6,11-12H,3-5,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyJOBLSPKPCROLOC-RYUDHWBXSA-N
MW241.33 g/mol
LogP3.29
Rot. Bonds

About (1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,9-trien-5-one

(1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,9-trien-5-one (PubChem CID 12016303) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is (1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,9-trien-5-one.

Molecular Properties

Compound Name(1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,9-trien-5-one
PubChem CID12016303
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name(1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,9-trien-5-one
SMILESCC1(C)[C@H]2Cc3cc4c(nc3[C@@H]1C2)C(=O)CCC4
InChIInChI=1S/C16H19NO/c1-16(2)11-7-10-6-9-4-3-5-13(18)15(9)17-14(10)12(16)8-11/h6,11-12H,3-5,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyJOBLSPKPCROLOC-RYUDHWBXSA-N
XLogP3.29
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,9-trien-5-one?
The IUPAC name of (1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,9-trien-5-one (CID 12016303) is (1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,9-trien-5-one.
What is the SMILES notation for (1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,9-trien-5-one?
The canonical SMILES for (1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,9-trien-5-one is CC1(C)[C@H]2Cc3cc4c(nc3[C@@H]1C2)C(=O)CCC4.
What is the InChIKey of (1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,9-trien-5-one?
The InChIKey is JOBLSPKPCROLOC-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H19NO/c1-16(2)11-7-10-6-9-4-3-5-13(18)15(9)17-14(10)12(16)8-11/h6,11-12H,3-5,7-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,9-trien-5-one?
(1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,9-trien-5-one has a molecular weight of 241.33 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2(11),3,9-trien-5-one is sourced from PubChem (CID 12016303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).