11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-4-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;chloromethane;prop-1-ene

C22H23Cl3N8O2 — CID 168891289

About 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-4-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;chloromethane;prop-1-ene

11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-4-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;chloromethane;prop-1-ene (PubChem CID 168891289) has the molecular formula C22H23Cl3N8O2 and a molecular weight of 537.84 g/mol. Its IUPAC name is 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-4-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;chloromethane;prop-1-ene.

Molecular Properties

• Compound Name: 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-4-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;chloromethane;prop-1-ene
• PubChem CID: 168891289
• Molecular Formula: C22H23Cl3N8O2
• Molecular Weight: 537.84 g/mol
• Exact Mass: 536.10
• IUPAC Name: 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-4-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;chloromethane;prop-1-ene
• SMILES: C=CC.CC1(C)OC(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cnc3cc(Cl)nn3c21.CCl
• InChI: InChI=1S/C18H14Cl2N8O2.C3H6.CH3Cl/c1-18(2)15-10(8-21-13-6-12(20)26-27(13)15)14(30-18)17(29)25-9-5-11(19)16(22-7-9)28-23-3-4-24-28;1-3-2;1-2/h3-8,14H,1-2H3,(H,25,29);3H,1H2,2H3;1H3
• InChIKey: BKRBGDTXDGUMCT-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 112.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.84
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-4-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;chloromethane;prop-1-ene?

The IUPAC name of 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-4-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;chloromethane;prop-1-ene (CID 168891289) is 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-4-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;chloromethane;prop-1-ene.

What is the SMILES notation for 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-4-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;chloromethane;prop-1-ene?

The canonical SMILES for 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-4-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;chloromethane;prop-1-ene is C=CC.CC1(C)OC(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cnc3cc(Cl)nn3c21.CCl.

What is the InChIKey of 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-4-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;chloromethane;prop-1-ene?

The InChIKey is BKRBGDTXDGUMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N8O2.C3H6.CH3Cl/c1-18(2)15-10(8-21-13-6-12(20)26-27(13)15)14(30-18)17(29)25-9-5-11(19)16(22-7-9)28-23-3-4-24-28;1-3-2;1-2/h3-8,14H,1-2H3,(H,25,29);3H,1H2,2H3;1H3.

What are the key properties of 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-4-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;chloromethane;prop-1-ene?

11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-4-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;chloromethane;prop-1-ene has a molecular weight of 537.84 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-4-oxa-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;chloromethane;prop-1-ene is sourced from PubChem (CID 168891289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).