(Z)-N-[[(16S)-16-(4-chlorophenyl)-14-methyl-12-phenyl-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]methoxy]-1-phenylmethanimine

C30H22ClN7O2 — CID 98185662

About (Z)-N-[[(16S)-16-(4-chlorophenyl)-14-methyl-12-phenyl-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]methoxy]-1-phenylmethanimine

(Z)-N-[[(16S)-16-(4-chlorophenyl)-14-methyl-12-phenyl-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]methoxy]-1-phenylmethanimine (PubChem CID 98185662) has the molecular formula C30H22ClN7O2 and a molecular weight of 548.01 g/mol. Its IUPAC name is (Z)-N-[[(16S)-16-(4-chlorophenyl)-14-methyl-12-phenyl-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]methoxy]-1-phenylmethanimine.

Molecular Properties

• Compound Name: (Z)-N-[[(16S)-16-(4-chlorophenyl)-14-methyl-12-phenyl-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]methoxy]-1-phenylmethanimine
• PubChem CID: 98185662
• Molecular Formula: C30H22ClN7O2
• Molecular Weight: 548.01 g/mol
• Exact Mass: 547.15
• IUPAC Name: (Z)-N-[[(16S)-16-(4-chlorophenyl)-14-methyl-12-phenyl-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]methoxy]-1-phenylmethanimine
• SMILES: Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1)c1c(ncn3nc(CO/N=C\c4ccccc4)nc13)O2
• InChI: InChI=1S/C30H22ClN7O2/c1-19-25-26(21-12-14-22(31)15-13-21)27-28-34-24(17-39-33-16-20-8-4-2-5-9-20)36-37(28)18-32-29(27)40-30(25)38(35-19)23-10-6-3-7-11-23/h2-16,18,26H,17H2,1H3/b33-16-/t26-/m0/s1
• InChIKey: QTFSAORXMQILBN-YWXNFOLHSA-N
• XLogP: 6.11
• TPSA: 91.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.01
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[(16S)-16-(4-chlorophenyl)-14-methyl-12-phenyl-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]methoxy]-1-phenylmethanimine?

The IUPAC name of (Z)-N-[[(16S)-16-(4-chlorophenyl)-14-methyl-12-phenyl-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]methoxy]-1-phenylmethanimine (CID 98185662) is (Z)-N-[[(16S)-16-(4-chlorophenyl)-14-methyl-12-phenyl-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]methoxy]-1-phenylmethanimine.

What is the SMILES notation for (Z)-N-[[(16S)-16-(4-chlorophenyl)-14-methyl-12-phenyl-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]methoxy]-1-phenylmethanimine?

The canonical SMILES for (Z)-N-[[(16S)-16-(4-chlorophenyl)-14-methyl-12-phenyl-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]methoxy]-1-phenylmethanimine is Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1)c1c(ncn3nc(CO/N=C\c4ccccc4)nc13)O2.

What is the InChIKey of (Z)-N-[[(16S)-16-(4-chlorophenyl)-14-methyl-12-phenyl-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]methoxy]-1-phenylmethanimine?

The InChIKey is QTFSAORXMQILBN-YWXNFOLHSA-N. The full InChI is InChI=1S/C30H22ClN7O2/c1-19-25-26(21-12-14-22(31)15-13-21)27-28-34-24(17-39-33-16-20-8-4-2-5-9-20)36-37(28)18-32-29(27)40-30(25)38(35-19)23-10-6-3-7-11-23/h2-16,18,26H,17H2,1H3/b33-16-/t26-/m0/s1.

What are the key properties of (Z)-N-[[(16S)-16-(4-chlorophenyl)-14-methyl-12-phenyl-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]methoxy]-1-phenylmethanimine?

(Z)-N-[[(16S)-16-(4-chlorophenyl)-14-methyl-12-phenyl-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]methoxy]-1-phenylmethanimine has a molecular weight of 548.01 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[[(16S)-16-(4-chlorophenyl)-14-methyl-12-phenyl-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]methoxy]-1-phenylmethanimine is sourced from PubChem (CID 98185662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).