(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one

C18H20N4O — CID 88858991

IUPAC(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one
SMILES[C-]#[N+]C1C[C@]2(C)c3c(cnc4ccnn34)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C18H20N4O/c1-17(2)13-6-5-11-10-20-14-7-8-21-22(14)15(11)18(13,3)9-12(19-4)16(17)23/h7-8,10,12-13H,5-6,9H2,1-3H3/t12?,13-,18-/m0/s1
InChIKeyBGRXIMSXGMBCLH-UAGUUWOPSA-N
MW308.38 g/mol
LogP2.84
Rot. Bonds

About (2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one

(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one (PubChem CID 88858991) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is (2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one.

Molecular Properties

Compound Name(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one
PubChem CID88858991
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one
SMILES[C-]#[N+]C1C[C@]2(C)c3c(cnc4ccnn34)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C18H20N4O/c1-17(2)13-6-5-11-10-20-14-7-8-21-22(14)15(11)18(13,3)9-12(19-4)16(17)23/h7-8,10,12-13H,5-6,9H2,1-3H3/t12?,13-,18-/m0/s1
InChIKeyBGRXIMSXGMBCLH-UAGUUWOPSA-N
XLogP2.84
TPSA51.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-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 (2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one?
The IUPAC name of (2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one (CID 88858991) is (2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one.
What is the SMILES notation for (2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one?
The canonical SMILES for (2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one is [C-]#[N+]C1C[C@]2(C)c3c(cnc4ccnn34)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one?
The InChIKey is BGRXIMSXGMBCLH-UAGUUWOPSA-N. The full InChI is InChI=1S/C18H20N4O/c1-17(2)13-6-5-11-10-20-14-7-8-21-22(14)15(11)18(13,3)9-12(19-4)16(17)23/h7-8,10,12-13H,5-6,9H2,1-3H3/t12?,13-,18-/m0/s1.
What are the key properties of (2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one?
(2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one has a molecular weight of 308.38 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraen-5-one is sourced from PubChem (CID 88858991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).