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

About [4-[(1S,11S,12S,16S)-14-(4-bromophenyl)-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,12S,16S)-14-(4-bromophenyl)-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 98222224) has the molecular formula C29H21BrN2O5 and a molecular weight of 557.40 g/mol. Its IUPAC name is [4-[(1S,11S,12S,16S)-14-(4-bromophenyl)-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,12S,16S)-14-(4-bromophenyl)-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	98222224
Molecular Formula	C29H21BrN2O5
Molecular Weight	557.40 g/mol
Exact Mass	556.06
IUPAC Name	[4-[(1S,11S,12S,16S)-14-(4-bromophenyl)-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(c4ccc(Br)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1
InChI	InChI=1S/C29H21BrN2O5/c1-16(33)37-21-12-6-18(7-13-21)27(34)26-24-23(25-22-5-3-2-4-17(22)14-15-31(25)26)28(35)32(29(24)36)20-10-8-19(30)9-11-20/h2-15,23-26H,1H3/t23-,24-,25+,26-/m0/s1
InChIKey	GCLWSTWYOXDTFT-SSUZURRFSA-N
XLogP	4.77
TPSA	83.99 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.40
LogP ≤ 5	4.77
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,11S,12S,16S)-14-(4-bromophenyl)-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,12S,16S)-14-(4-bromophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate (CID 98222224) is [4-[(1S,11S,12S,16S)-14-(4-bromophenyl)-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,12S,16S)-14-(4-bromophenyl)-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,12S,16S)-14-(4-bromophenyl)-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(c4ccc(Br)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1.

What is the InChIKey of [4-[(1S,11S,12S,16S)-14-(4-bromophenyl)-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 GCLWSTWYOXDTFT-SSUZURRFSA-N. The full InChI is InChI=1S/C29H21BrN2O5/c1-16(33)37-21-12-6-18(7-13-21)27(34)26-24-23(25-22-5-3-2-4-17(22)14-15-31(25)26)28(35)32(29(24)36)20-10-8-19(30)9-11-20/h2-15,23-26H,1H3/t23-,24-,25+,26-/m0/s1.

What are the key properties of [4-[(1S,11S,12S,16S)-14-(4-bromophenyl)-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,12S,16S)-14-(4-bromophenyl)-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 557.40 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S,11S,12S,16S)-14-(4-bromophenyl)-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 98222224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).