13-[[2-chloro-4-(3-fluorophenoxy)phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

C25H22ClFN4O4 — CID 163217338

About 13-[[2-chloro-4-(3-fluorophenoxy)phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

13-[[2-chloro-4-(3-fluorophenoxy)phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (PubChem CID 163217338) has the molecular formula C25H22ClFN4O4 and a molecular weight of 496.93 g/mol. Its IUPAC name is 13-[[2-chloro-4-(3-fluorophenoxy)phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.

Molecular Properties

• Compound Name: 13-[[2-chloro-4-(3-fluorophenoxy)phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
• PubChem CID: 163217338
• Molecular Formula: C25H22ClFN4O4
• Molecular Weight: 496.93 g/mol
• Exact Mass: 496.13
• IUPAC Name: 13-[[2-chloro-4-(3-fluorophenoxy)phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
• SMILES: COCC1(C)C(=O)Nc2cnc3[nH]ccc3c2N1C(O)c1ccc(Oc2cccc(F)c2)cc1Cl
• InChI: InChI=1S/C25H22ClFN4O4/c1-25(13-34-2)24(33)30-20-12-29-22-18(8-9-28-22)21(20)31(25)23(32)17-7-6-16(11-19(17)26)35-15-5-3-4-14(27)10-15/h3-12,23,32H,13H2,1-2H3,(H,28,29)(H,30,33)
• InChIKey: NXBKXDBXXVZFOZ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 99.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.93
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 13-[[2-chloro-4-(3-fluorophenoxy)phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?

The IUPAC name of 13-[[2-chloro-4-(3-fluorophenoxy)phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (CID 163217338) is 13-[[2-chloro-4-(3-fluorophenoxy)phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.

What is the SMILES notation for 13-[[2-chloro-4-(3-fluorophenoxy)phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?

The canonical SMILES for 13-[[2-chloro-4-(3-fluorophenoxy)phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is COCC1(C)C(=O)Nc2cnc3[nH]ccc3c2N1C(O)c1ccc(Oc2cccc(F)c2)cc1Cl.

What is the InChIKey of 13-[[2-chloro-4-(3-fluorophenoxy)phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?

The InChIKey is NXBKXDBXXVZFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O4/c1-25(13-34-2)24(33)30-20-12-29-22-18(8-9-28-22)21(20)31(25)23(32)17-7-6-16(11-19(17)26)35-15-5-3-4-14(27)10-15/h3-12,23,32H,13H2,1-2H3,(H,28,29)(H,30,33).

What are the key properties of 13-[[2-chloro-4-(3-fluorophenoxy)phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?

13-[[2-chloro-4-(3-fluorophenoxy)phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one has a molecular weight of 496.93 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[[2-chloro-4-(3-fluorophenoxy)phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is sourced from PubChem (CID 163217338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).