(2R,6R)-2-isocyanato-7,7,10-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraen-16-one

C19H20N2O2 — CID 11426817

IUPAC(2R,6R)-2-isocyanato-7,7,10-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraen-16-one
SMILESCn1cc2c3c(cccc31)[C@]1(N=C=O)CCC[C@@H](C1=O)C2(C)C
InChIInChI=1S/C19H20N2O2/c1-18(2)13-7-5-9-19(17(13)23,20-11-22)12-6-4-8-15-16(12)14(18)10-21(15)3/h4,6,8,10,13H,5,7,9H2,1-3H3/t13-,19+/m0/s1
InChIKeyMIQQFFHCPYGSSR-ORAYPTAESA-N
MW308.38 g/mol
LogP3.37
Rot. Bonds1

About (2R,6R)-2-isocyanato-7,7,10-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraen-16-one

(2R,6R)-2-isocyanato-7,7,10-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraen-16-one (PubChem CID 11426817) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2R,6R)-2-isocyanato-7,7,10-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraen-16-one.

Molecular Properties

Compound Name(2R,6R)-2-isocyanato-7,7,10-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraen-16-one
PubChem CID11426817
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name(2R,6R)-2-isocyanato-7,7,10-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraen-16-one
SMILESCn1cc2c3c(cccc31)[C@]1(N=C=O)CCC[C@@H](C1=O)C2(C)C
InChIInChI=1S/C19H20N2O2/c1-18(2)13-7-5-9-19(17(13)23,20-11-22)12-6-4-8-15-16(12)14(18)10-21(15)3/h4,6,8,10,13H,5,7,9H2,1-3H3/t13-,19+/m0/s1
InChIKeyMIQQFFHCPYGSSR-ORAYPTAESA-N
XLogP3.37
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze (2R,6R)-2-isocyanato-7,7,10-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraen-16-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-isocyanato-7,7,10-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraen-16-one?
The IUPAC name of (2R,6R)-2-isocyanato-7,7,10-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraen-16-one (CID 11426817) is (2R,6R)-2-isocyanato-7,7,10-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraen-16-one.
What is the SMILES notation for (2R,6R)-2-isocyanato-7,7,10-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraen-16-one?
The canonical SMILES for (2R,6R)-2-isocyanato-7,7,10-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraen-16-one is Cn1cc2c3c(cccc31)[C@]1(N=C=O)CCC[C@@H](C1=O)C2(C)C.
What is the InChIKey of (2R,6R)-2-isocyanato-7,7,10-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraen-16-one?
The InChIKey is MIQQFFHCPYGSSR-ORAYPTAESA-N. The full InChI is InChI=1S/C19H20N2O2/c1-18(2)13-7-5-9-19(17(13)23,20-11-22)12-6-4-8-15-16(12)14(18)10-21(15)3/h4,6,8,10,13H,5,7,9H2,1-3H3/t13-,19+/m0/s1.
What are the key properties of (2R,6R)-2-isocyanato-7,7,10-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraen-16-one?
(2R,6R)-2-isocyanato-7,7,10-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraen-16-one has a molecular weight of 308.38 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2-isocyanato-7,7,10-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraen-16-one is sourced from PubChem (CID 11426817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).