tert-butyl 4-[[[5-(2-chloro-4-pyridinyl)-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate

C26H33ClFN7O3 — CID 165174789

About tert-butyl 4-[[[5-(2-chloro-4-pyridinyl)-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[[[5-(2-chloro-4-pyridinyl)-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 165174789) has the molecular formula C26H33ClFN7O3 and a molecular weight of 546.05 g/mol. Its IUPAC name is tert-butyl 4-[[[5-(2-chloro-4-pyridinyl)-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[5-(2-chloro-4-pyridinyl)-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate
• PubChem CID: 165174789
• Molecular Formula: C26H33ClFN7O3
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.23
• IUPAC Name: tert-butyl 4-[[[5-(2-chloro-4-pyridinyl)-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate
• SMILES: Cc1nc2c3c(c(NCC4(F)CCN(C(=O)OC(C)(C)C)CC4)nn2c1-c1ccnc(Cl)c1)OCCN3C
• InChI: InChI=1S/C26H33ClFN7O3/c1-16-19(17-6-9-29-18(27)14-17)35-23(31-16)20-21(37-13-12-33(20)5)22(32-35)30-15-26(28)7-10-34(11-8-26)24(36)38-25(2,3)4/h6,9,14H,7-8,10-13,15H2,1-5H3,(H,30,32)
• InChIKey: IIGCAEDHQPCBAX-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 97.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[5-(2-chloro-4-pyridinyl)-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[5-(2-chloro-4-pyridinyl)-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate (CID 165174789) is tert-butyl 4-[[[5-(2-chloro-4-pyridinyl)-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[5-(2-chloro-4-pyridinyl)-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[5-(2-chloro-4-pyridinyl)-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate is Cc1nc2c3c(c(NCC4(F)CCN(C(=O)OC(C)(C)C)CC4)nn2c1-c1ccnc(Cl)c1)OCCN3C.

What is the InChIKey of tert-butyl 4-[[[5-(2-chloro-4-pyridinyl)-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?

The InChIKey is IIGCAEDHQPCBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN7O3/c1-16-19(17-6-9-29-18(27)14-17)35-23(31-16)20-21(37-13-12-33(20)5)22(32-35)30-15-26(28)7-10-34(11-8-26)24(36)38-25(2,3)4/h6,9,14H,7-8,10-13,15H2,1-5H3,(H,30,32).

What are the key properties of tert-butyl 4-[[[5-(2-chloro-4-pyridinyl)-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate?

tert-butyl 4-[[[5-(2-chloro-4-pyridinyl)-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 546.05 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[5-(2-chloro-4-pyridinyl)-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 165174789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).