(1R,11S,12R,16R)-N-(1,3-benzodioxol-5-yl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

C30H23N3O7 — CID 124768401

About (1R,11S,12R,16R)-N-(1,3-benzodioxol-5-yl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

(1R,11S,12R,16R)-N-(1,3-benzodioxol-5-yl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 124768401) has the molecular formula C30H23N3O7 and a molecular weight of 537.53 g/mol. Its IUPAC name is (1R,11S,12R,16R)-N-(1,3-benzodioxol-5-yl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,11S,12R,16R)-N-(1,3-benzodioxol-5-yl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 124768401
• Molecular Formula: C30H23N3O7
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.15
• IUPAC Name: (1R,11S,12R,16R)-N-(1,3-benzodioxol-5-yl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C30H23N3O7/c34-28(31-17-5-7-21-22(13-17)40-15-39-21)27-25-24(26-19-4-2-1-3-16(19)9-10-32(26)27)29(35)33(30(25)36)18-6-8-20-23(14-18)38-12-11-37-20/h1-10,13-14,24-27H,11-12,15H2,(H,31,34)/t24-,25-,26+,27+/m1/s1
• InChIKey: NNAMYKHIRRRNHR-XDZXDJIYSA-N
• XLogP: 3.34
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12R,16R)-N-(1,3-benzodioxol-5-yl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The IUPAC name of (1R,11S,12R,16R)-N-(1,3-benzodioxol-5-yl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 124768401) is (1R,11S,12R,16R)-N-(1,3-benzodioxol-5-yl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

What is the SMILES notation for (1R,11S,12R,16R)-N-(1,3-benzodioxol-5-yl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The canonical SMILES for (1R,11S,12R,16R)-N-(1,3-benzodioxol-5-yl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12.

What is the InChIKey of (1R,11S,12R,16R)-N-(1,3-benzodioxol-5-yl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The InChIKey is NNAMYKHIRRRNHR-XDZXDJIYSA-N. The full InChI is InChI=1S/C30H23N3O7/c34-28(31-17-5-7-21-22(13-17)40-15-39-21)27-25-24(26-19-4-2-1-3-16(19)9-10-32(26)27)29(35)33(30(25)36)18-6-8-20-23(14-18)38-12-11-37-20/h1-10,13-14,24-27H,11-12,15H2,(H,31,34)/t24-,25-,26+,27+/m1/s1.

What are the key properties of (1R,11S,12R,16R)-N-(1,3-benzodioxol-5-yl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

(1R,11S,12R,16R)-N-(1,3-benzodioxol-5-yl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 537.53 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S,12R,16R)-N-(1,3-benzodioxol-5-yl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 124768401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).