4-[3-[(4-chlorophenoxy)methyl]phenyl]-14-methyl-16-(1-methylpyrazol-4-yl)-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene

C27H21ClN8O2 — CID 19589181

About 4-[3-[(4-chlorophenoxy)methyl]phenyl]-14-methyl-16-(1-methylpyrazol-4-yl)-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene

4-[3-[(4-chlorophenoxy)methyl]phenyl]-14-methyl-16-(1-methylpyrazol-4-yl)-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene (PubChem CID 19589181) has the molecular formula C27H21ClN8O2 and a molecular weight of 524.97 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenoxy)methyl]phenyl]-14-methyl-16-(1-methylpyrazol-4-yl)-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene.

Molecular Properties

• Compound Name: 4-[3-[(4-chlorophenoxy)methyl]phenyl]-14-methyl-16-(1-methylpyrazol-4-yl)-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene
• PubChem CID: 19589181
• Molecular Formula: C27H21ClN8O2
• Molecular Weight: 524.97 g/mol
• Exact Mass: 524.15
• IUPAC Name: 4-[3-[(4-chlorophenoxy)methyl]phenyl]-14-methyl-16-(1-methylpyrazol-4-yl)-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene
• SMILES: Cc1[nH]nc2c1C(c1cnn(C)c1)c1c(ncn3nc(-c4cccc(COc5ccc(Cl)cc5)c4)nc13)O2
• InChI: InChI=1S/C27H21ClN8O2/c1-15-21-22(18-11-30-35(2)12-18)23-25-31-24(34-36(25)14-29-26(23)38-27(21)33-32-15)17-5-3-4-16(10-17)13-37-20-8-6-19(28)7-9-20/h3-12,14,22H,13H2,1-2H3,(H,32,33)
• InChIKey: TWRZJYJBFWGDGU-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 108.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.97
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenoxy)methyl]phenyl]-14-methyl-16-(1-methylpyrazol-4-yl)-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene?

The IUPAC name of 4-[3-[(4-chlorophenoxy)methyl]phenyl]-14-methyl-16-(1-methylpyrazol-4-yl)-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene (CID 19589181) is 4-[3-[(4-chlorophenoxy)methyl]phenyl]-14-methyl-16-(1-methylpyrazol-4-yl)-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene.

What is the SMILES notation for 4-[3-[(4-chlorophenoxy)methyl]phenyl]-14-methyl-16-(1-methylpyrazol-4-yl)-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene?

The canonical SMILES for 4-[3-[(4-chlorophenoxy)methyl]phenyl]-14-methyl-16-(1-methylpyrazol-4-yl)-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene is Cc1[nH]nc2c1C(c1cnn(C)c1)c1c(ncn3nc(-c4cccc(COc5ccc(Cl)cc5)c4)nc13)O2.

What is the InChIKey of 4-[3-[(4-chlorophenoxy)methyl]phenyl]-14-methyl-16-(1-methylpyrazol-4-yl)-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene?

The InChIKey is TWRZJYJBFWGDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN8O2/c1-15-21-22(18-11-30-35(2)12-18)23-25-31-24(34-36(25)14-29-26(23)38-27(21)33-32-15)17-5-3-4-16(10-17)13-37-20-8-6-19(28)7-9-20/h3-12,14,22H,13H2,1-2H3,(H,32,33).

What are the key properties of 4-[3-[(4-chlorophenoxy)methyl]phenyl]-14-methyl-16-(1-methylpyrazol-4-yl)-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene?

4-[3-[(4-chlorophenoxy)methyl]phenyl]-14-methyl-16-(1-methylpyrazol-4-yl)-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene has a molecular weight of 524.97 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-chlorophenoxy)methyl]phenyl]-14-methyl-16-(1-methylpyrazol-4-yl)-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene is sourced from PubChem (CID 19589181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).