2-[(16S)-12-(4-chlorophenyl)-16-(2-methoxyphenyl)-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]phenol

C29H21ClN6O3 — CID 136829408

About 2-[(16S)-12-(4-chlorophenyl)-16-(2-methoxyphenyl)-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]phenol

2-[(16S)-12-(4-chlorophenyl)-16-(2-methoxyphenyl)-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]phenol (PubChem CID 136829408) has the molecular formula C29H21ClN6O3 and a molecular weight of 536.98 g/mol. Its IUPAC name is 2-[(16S)-12-(4-chlorophenyl)-16-(2-methoxyphenyl)-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]phenol.

Molecular Properties

• Compound Name: 2-[(16S)-12-(4-chlorophenyl)-16-(2-methoxyphenyl)-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]phenol
• PubChem CID: 136829408
• Molecular Formula: C29H21ClN6O3
• Molecular Weight: 536.98 g/mol
• Exact Mass: 536.14
• IUPAC Name: 2-[(16S)-12-(4-chlorophenyl)-16-(2-methoxyphenyl)-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]phenol
• SMILES: COc1ccccc1[C@H]1c2c(C)nn(-c3ccc(Cl)cc3)c2Oc2ncn3nc(-c4ccccc4O)nc3c21
• InChI: InChI=1S/C29H21ClN6O3/c1-16-23-24(20-8-4-6-10-22(20)38-2)25-27-32-26(19-7-3-5-9-21(19)37)34-35(27)15-31-28(25)39-29(23)36(33-16)18-13-11-17(30)12-14-18/h3-15,24,37H,1-2H3/t24-/m0/s1
• InChIKey: VOBPKTPRYRYRMC-DEOSSOPVSA-N
• XLogP: 5.94
• TPSA: 99.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.98
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(16S)-12-(4-chlorophenyl)-16-(2-methoxyphenyl)-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]phenol (CID 136829408) is 2-[(16S)-12-(4-chlorophenyl)-16-(2-methoxyphenyl)-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]phenol.

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

The canonical SMILES for 2-[(16S)-12-(4-chlorophenyl)-16-(2-methoxyphenyl)-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]phenol is COc1ccccc1[C@H]1c2c(C)nn(-c3ccc(Cl)cc3)c2Oc2ncn3nc(-c4ccccc4O)nc3c21.

What is the InChIKey of 2-[(16S)-12-(4-chlorophenyl)-16-(2-methoxyphenyl)-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]phenol?

The InChIKey is VOBPKTPRYRYRMC-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H21ClN6O3/c1-16-23-24(20-8-4-6-10-22(20)38-2)25-27-32-26(19-7-3-5-9-21(19)37)34-35(27)15-31-28(25)39-29(23)36(33-16)18-13-11-17(30)12-14-18/h3-15,24,37H,1-2H3/t24-/m0/s1.

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

2-[(16S)-12-(4-chlorophenyl)-16-(2-methoxyphenyl)-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]phenol has a molecular weight of 536.98 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(16S)-12-(4-chlorophenyl)-16-(2-methoxyphenyl)-14-methyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]phenol is sourced from PubChem (CID 136829408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).