5-[7-(7-amino-2-oxochromen-3-yl)-9-phenylcarbazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C46H39N3O4 — CID 149132602

About 5-[7-(7-amino-2-oxochromen-3-yl)-9-phenylcarbazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-[7-(7-amino-2-oxochromen-3-yl)-9-phenylcarbazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 149132602) has the molecular formula C46H39N3O4 and a molecular weight of 697.84 g/mol. Its IUPAC name is 5-[7-(7-amino-2-oxochromen-3-yl)-9-phenylcarbazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

• Compound Name: 5-[7-(7-amino-2-oxochromen-3-yl)-9-phenylcarbazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
• PubChem CID: 149132602
• Molecular Formula: C46H39N3O4
• Molecular Weight: 697.84 g/mol
• Exact Mass: 697.29
• IUPAC Name: 5-[7-(7-amino-2-oxochromen-3-yl)-9-phenylcarbazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
• SMILES: CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2ccc4c5ccc(-c6cc7ccc(N)cc7oc6=O)cc5n(-c5ccccc5)c4c2)c(=O)oc31
• InChI: InChI=1S/C46H39N3O4/c1-45(2)16-18-48-19-17-46(3,4)40-41(48)36(45)22-29-21-35(44(51)53-42(29)40)27-12-15-33-32-14-11-26(34-20-28-10-13-30(47)25-39(28)52-43(34)50)23-37(32)49(38(33)24-27)31-8-6-5-7-9-31/h5-15,20-25H,16-19,47H2,1-4H3
• InChIKey: RCZATOMWGLMAHG-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 94.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.84
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-(7-amino-2-oxochromen-3-yl)-9-phenylcarbazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?

The IUPAC name of 5-[7-(7-amino-2-oxochromen-3-yl)-9-phenylcarbazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 149132602) is 5-[7-(7-amino-2-oxochromen-3-yl)-9-phenylcarbazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

What is the SMILES notation for 5-[7-(7-amino-2-oxochromen-3-yl)-9-phenylcarbazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?

The canonical SMILES for 5-[7-(7-amino-2-oxochromen-3-yl)-9-phenylcarbazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2ccc4c5ccc(-c6cc7ccc(N)cc7oc6=O)cc5n(-c5ccccc5)c4c2)c(=O)oc31.

What is the InChIKey of 5-[7-(7-amino-2-oxochromen-3-yl)-9-phenylcarbazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?

The InChIKey is RCZATOMWGLMAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39N3O4/c1-45(2)16-18-48-19-17-46(3,4)40-41(48)36(45)22-29-21-35(44(51)53-42(29)40)27-12-15-33-32-14-11-26(34-20-28-10-13-30(47)25-39(28)52-43(34)50)23-37(32)49(38(33)24-27)31-8-6-5-7-9-31/h5-15,20-25H,16-19,47H2,1-4H3.

What are the key properties of 5-[7-(7-amino-2-oxochromen-3-yl)-9-phenylcarbazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?

5-[7-(7-amino-2-oxochromen-3-yl)-9-phenylcarbazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 697.84 g/mol, XLogP of 10.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(7-amino-2-oxochromen-3-yl)-9-phenylcarbazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 149132602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).