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

C30H22N2O7 — CID 2028983

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

[4-[(1S,11S,12R,16S)-14-(1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate (PubChem CID 2028983) has the molecular formula C30H22N2O7 and a molecular weight of 522.51 g/mol. Its IUPAC name is [4-[(1S,11S,12R,16S)-14-(1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(1S,11S,12R,16S)-14-(1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate
• PubChem CID: 2028983
• Molecular Formula: C30H22N2O7
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.14
• IUPAC Name: [4-[(1S,11S,12R,16S)-14-(1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1
• InChI: InChI=1S/C30H22N2O7/c1-16(33)39-20-9-6-18(7-10-20)28(34)27-25-24(26-21-5-3-2-4-17(21)12-13-31(26)27)29(35)32(30(25)36)19-8-11-22-23(14-19)38-15-37-22/h2-14,24-27H,15H2,1H3/t24-,25+,26+,27-/m0/s1
• InChIKey: LMIRZYCFBUFMOF-YAOOYPAMSA-N
• XLogP: 3.74
• TPSA: 102.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[(1S,11S,12R,16S)-14-(1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate (CID 2028983) is [4-[(1S,11S,12R,16S)-14-(1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate.

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

The canonical SMILES for [4-[(1S,11S,12R,16S)-14-(1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1.

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

The InChIKey is LMIRZYCFBUFMOF-YAOOYPAMSA-N. The full InChI is InChI=1S/C30H22N2O7/c1-16(33)39-20-9-6-18(7-10-20)28(34)27-25-24(26-21-5-3-2-4-17(21)12-13-31(26)27)29(35)32(30(25)36)19-8-11-22-23(14-19)38-15-37-22/h2-14,24-27H,15H2,1H3/t24-,25+,26+,27-/m0/s1.

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

[4-[(1S,11S,12R,16S)-14-(1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate has a molecular weight of 522.51 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S,11S,12R,16S)-14-(1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate is sourced from PubChem (CID 2028983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).