N-[[16-(2-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 4887092

IUPACN-[[16-(2-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
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccccc1Cl)c1c(ncn3nc(CON=Cc4ccccc4)nc13)O2
InChIInChI=1S/C30H22ClN7O2/c1-19-25-26(22-14-8-9-15-23(22)31)27-28-34-24(17-39-33-16-20-10-4-2-5-11-20)36-37(28)18-32-29(27)40-30(25)38(35-19)21-12-6-3-7-13-21/h2-16,18,26H,17H2,1H3
InChIKeyAKNMBDAHQFZXLP-UHFFFAOYSA-N
MW548.01 g/mol
LogP6.11
Rot. Bonds6

About N-[[16-(2-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

N-[[16-(2-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 4887092) has the molecular formula C30H22ClN7O2 and a molecular weight of 548.01 g/mol. Its IUPAC name is N-[[16-(2-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 NameN-[[16-(2-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 CID4887092
Molecular FormulaC30H22ClN7O2
Molecular Weight548.01 g/mol
Exact Mass547.15
IUPAC NameN-[[16-(2-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
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccccc1Cl)c1c(ncn3nc(CON=Cc4ccccc4)nc13)O2
InChIInChI=1S/C30H22ClN7O2/c1-19-25-26(22-14-8-9-15-23(22)31)27-28-34-24(17-39-33-16-20-10-4-2-5-11-20)36-37(28)18-32-29(27)40-30(25)38(35-19)21-12-6-3-7-13-21/h2-16,18,26H,17H2,1H3
InChIKeyAKNMBDAHQFZXLP-UHFFFAOYSA-N
XLogP6.11
TPSA91.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.01
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[[16-(2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[16-(2-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 N-[[16-(2-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 4887092) is N-[[16-(2-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 N-[[16-(2-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 N-[[16-(2-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)c2c1C(c1ccccc1Cl)c1c(ncn3nc(CON=Cc4ccccc4)nc13)O2.
What is the InChIKey of N-[[16-(2-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 AKNMBDAHQFZXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN7O2/c1-19-25-26(22-14-8-9-15-23(22)31)27-28-34-24(17-39-33-16-20-10-4-2-5-11-20)36-37(28)18-32-29(27)40-30(25)38(35-19)21-12-6-3-7-13-21/h2-16,18,26H,17H2,1H3.
What are the key properties of N-[[16-(2-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?
N-[[16-(2-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 N-[[16-(2-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 4887092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).