14-chloro-4-methyl-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

C31H40Cl2N12O4 — CID 159288155

About 14-chloro-4-methyl-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

14-chloro-4-methyl-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (PubChem CID 159288155) has the molecular formula C31H40Cl2N12O4 and a molecular weight of 715.65 g/mol. Its IUPAC name is 14-chloro-4-methyl-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.

Molecular Properties

• Compound Name: 14-chloro-4-methyl-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
• PubChem CID: 159288155
• Molecular Formula: C31H40Cl2N12O4
• Molecular Weight: 715.65 g/mol
• Exact Mass: 714.27
• IUPAC Name: 14-chloro-4-methyl-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
• SMILES: Cc1c2c(nn1C1CCCOC1)OCCCNc1nc(ncc1Cl)N2.Clc1cnc2nc1NCCCOc1nn(C3CCCOC3)cc1N2
• InChI: InChI=1S/C16H21ClN6O2.C15H19ClN6O2/c1-10-13-15(22-23(10)11-4-2-6-24-9-11)25-7-3-5-18-14-12(17)8-19-16(20-13)21-14;16-11-7-18-15-19-12-8-22(10-3-1-5-23-9-10)21-14(12)24-6-2-4-17-13(11)20-15/h8,11H,2-7,9H2,1H3,(H2,18,19,20,21);7-8,10H,1-6,9H2,(H2,17,18,19,20)
• InChIKey: KZTRFBIGYASJAG-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 172.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.65
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 14-chloro-4-methyl-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?

The IUPAC name of 14-chloro-4-methyl-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (CID 159288155) is 14-chloro-4-methyl-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.

What is the SMILES notation for 14-chloro-4-methyl-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?

The canonical SMILES for 14-chloro-4-methyl-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is Cc1c2c(nn1C1CCCOC1)OCCCNc1nc(ncc1Cl)N2.Clc1cnc2nc1NCCCOc1nn(C3CCCOC3)cc1N2.

What is the InChIKey of 14-chloro-4-methyl-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?

The InChIKey is KZTRFBIGYASJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6O2.C15H19ClN6O2/c1-10-13-15(22-23(10)11-4-2-6-24-9-11)25-7-3-5-18-14-12(17)8-19-16(20-13)21-14;16-11-7-18-15-19-12-8-22(10-3-1-5-23-9-10)21-14(12)24-6-2-4-17-13(11)20-15/h8,11H,2-7,9H2,1H3,(H2,18,19,20,21);7-8,10H,1-6,9H2,(H2,17,18,19,20).

What are the key properties of 14-chloro-4-methyl-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?

14-chloro-4-methyl-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene has a molecular weight of 715.65 g/mol, XLogP of 5.54, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 14-chloro-4-methyl-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(oxan-3-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is sourced from PubChem (CID 159288155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).