[4-[(10S,11S,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate

C29H21ClN2O5 — CID 51443745

About [4-[(10S,11S,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate

[4-[(10S,11S,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate (PubChem CID 51443745) has the molecular formula C29H21ClN2O5 and a molecular weight of 512.95 g/mol. Its IUPAC name is [4-[(10S,11S,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(10S,11S,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate
• PubChem CID: 51443745
• Molecular Formula: C29H21ClN2O5
• Molecular Weight: 512.95 g/mol
• Exact Mass: 512.11
• IUPAC Name: [4-[(10S,11S,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=Cc4ccccc4N2[C@@H]3C(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C29H21ClN2O5/c1-16(33)37-21-13-11-20(12-14-21)31-28(35)24-23-15-8-17-4-2-3-5-22(17)32(23)26(25(24)29(31)36)27(34)18-6-9-19(30)10-7-18/h2-15,23-26H,1H3/t23-,24+,25+,26-/m0/s1
• InChIKey: BJMFRNXDNKATSX-QUMGSSFMSA-N
• XLogP: 4.54
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.95
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(10S,11S,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate?

The IUPAC name of [4-[(10S,11S,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate (CID 51443745) is [4-[(10S,11S,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate.

What is the SMILES notation for [4-[(10S,11S,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate?

The canonical SMILES for [4-[(10S,11S,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=Cc4ccccc4N2[C@@H]3C(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of [4-[(10S,11S,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate?

The InChIKey is BJMFRNXDNKATSX-QUMGSSFMSA-N. The full InChI is InChI=1S/C29H21ClN2O5/c1-16(33)37-21-13-11-20(12-14-21)31-28(35)24-23-15-8-17-4-2-3-5-22(17)32(23)26(25(24)29(31)36)27(34)18-6-9-19(30)10-7-18/h2-15,23-26H,1H3/t23-,24+,25+,26-/m0/s1.

What are the key properties of [4-[(10S,11S,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate?

[4-[(10S,11S,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate has a molecular weight of 512.95 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(10S,11S,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate is sourced from PubChem (CID 51443745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).