11-benzyl-14,15-bis(4-methoxyphenyl)-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,8,10,13(16),14-heptaen-12-one

C36H27NO3 — CID 71722384

IUPAC11-benzyl-14,15-bis(4-methoxyphenyl)-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,8,10,13(16),14-heptaen-12-one
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)n3c4ccccc4cc4cc(Cc5ccccc5)c(=O)c2c43)cc1
InChIInChI=1S/C36H27NO3/c1-39-29-16-12-24(13-17-29)32-33-35-27(22-28(36(33)38)20-23-8-4-3-5-9-23)21-26-10-6-7-11-31(26)37(35)34(32)25-14-18-30(40-2)19-15-25/h3-19,21-22H,20H2,1-2H3
InChIKeyMFOQSBCCGJVWHB-UHFFFAOYSA-N
MW521.62 g/mol
LogP7.99
Rot. Bonds6

About 11-benzyl-14,15-bis(4-methoxyphenyl)-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,8,10,13(16),14-heptaen-12-one

11-benzyl-14,15-bis(4-methoxyphenyl)-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,8,10,13(16),14-heptaen-12-one (PubChem CID 71722384) has the molecular formula C36H27NO3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 11-benzyl-14,15-bis(4-methoxyphenyl)-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,8,10,13(16),14-heptaen-12-one.

Molecular Properties

Compound Name11-benzyl-14,15-bis(4-methoxyphenyl)-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,8,10,13(16),14-heptaen-12-one
PubChem CID71722384
Molecular FormulaC36H27NO3
Molecular Weight521.62 g/mol
Exact Mass521.20
IUPAC Name11-benzyl-14,15-bis(4-methoxyphenyl)-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,8,10,13(16),14-heptaen-12-one
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)n3c4ccccc4cc4cc(Cc5ccccc5)c(=O)c2c43)cc1
InChIInChI=1S/C36H27NO3/c1-39-29-16-12-24(13-17-29)32-33-35-27(22-28(36(33)38)20-23-8-4-3-5-9-23)21-26-10-6-7-11-31(26)37(35)34(32)25-14-18-30(40-2)19-15-25/h3-19,21-22H,20H2,1-2H3
InChIKeyMFOQSBCCGJVWHB-UHFFFAOYSA-N
XLogP7.99
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 11-benzyl-14,15-bis(4-methoxyphenyl)-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,8,10,13(16),14-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-14,15-bis(4-methoxyphenyl)-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,8,10,13(16),14-heptaen-12-one?
The IUPAC name of 11-benzyl-14,15-bis(4-methoxyphenyl)-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,8,10,13(16),14-heptaen-12-one (CID 71722384) is 11-benzyl-14,15-bis(4-methoxyphenyl)-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,8,10,13(16),14-heptaen-12-one.
What is the SMILES notation for 11-benzyl-14,15-bis(4-methoxyphenyl)-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,8,10,13(16),14-heptaen-12-one?
The canonical SMILES for 11-benzyl-14,15-bis(4-methoxyphenyl)-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,8,10,13(16),14-heptaen-12-one is COc1ccc(-c2c(-c3ccc(OC)cc3)n3c4ccccc4cc4cc(Cc5ccccc5)c(=O)c2c43)cc1.
What is the InChIKey of 11-benzyl-14,15-bis(4-methoxyphenyl)-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,8,10,13(16),14-heptaen-12-one?
The InChIKey is MFOQSBCCGJVWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27NO3/c1-39-29-16-12-24(13-17-29)32-33-35-27(22-28(36(33)38)20-23-8-4-3-5-9-23)21-26-10-6-7-11-31(26)37(35)34(32)25-14-18-30(40-2)19-15-25/h3-19,21-22H,20H2,1-2H3.
What are the key properties of 11-benzyl-14,15-bis(4-methoxyphenyl)-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,8,10,13(16),14-heptaen-12-one?
11-benzyl-14,15-bis(4-methoxyphenyl)-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,8,10,13(16),14-heptaen-12-one has a molecular weight of 521.62 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-14,15-bis(4-methoxyphenyl)-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,8,10,13(16),14-heptaen-12-one is sourced from PubChem (CID 71722384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).