(4-bromophenyl) (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate

C24H22BrNO4 — CID 6593891

IUPAC(4-bromophenyl) (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate
SMILESO=C(Oc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C24H22BrNO4/c25-17-8-10-18(11-9-17)30-24(29)19(12-14-4-2-1-3-5-14)26-22(27)20-15-6-7-16(13-15)21(20)23(26)28/h1-5,8-11,15-16,19-21H,6-7,12-13H2/t15-,16-,19-,20-,21-/m0/s1
InChIKeyLZWHZLYVMMOVQN-NHUSPQTBSA-N
MW468.35 g/mol
LogP4.00
Rot. Bonds5

About (4-bromophenyl) (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate

(4-bromophenyl) (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate (PubChem CID 6593891) has the molecular formula C24H22BrNO4 and a molecular weight of 468.35 g/mol. Its IUPAC name is (4-bromophenyl) (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate.

Molecular Properties

Compound Name(4-bromophenyl) (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate
PubChem CID6593891
Molecular FormulaC24H22BrNO4
Molecular Weight468.35 g/mol
Exact Mass467.07
IUPAC Name(4-bromophenyl) (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate
SMILESO=C(Oc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C24H22BrNO4/c25-17-8-10-18(11-9-17)30-24(29)19(12-14-4-2-1-3-5-14)26-22(27)20-15-6-7-16(13-15)21(20)23(26)28/h1-5,8-11,15-16,19-21H,6-7,12-13H2/t15-,16-,19-,20-,21-/m0/s1
InChIKeyLZWHZLYVMMOVQN-NHUSPQTBSA-N
XLogP4.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-bromophenyl) (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate?
The IUPAC name of (4-bromophenyl) (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate (CID 6593891) is (4-bromophenyl) (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate.
What is the SMILES notation for (4-bromophenyl) (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate?
The canonical SMILES for (4-bromophenyl) (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate is O=C(Oc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of (4-bromophenyl) (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate?
The InChIKey is LZWHZLYVMMOVQN-NHUSPQTBSA-N. The full InChI is InChI=1S/C24H22BrNO4/c25-17-8-10-18(11-9-17)30-24(29)19(12-14-4-2-1-3-5-14)26-22(27)20-15-6-7-16(13-15)21(20)23(26)28/h1-5,8-11,15-16,19-21H,6-7,12-13H2/t15-,16-,19-,20-,21-/m0/s1.
What are the key properties of (4-bromophenyl) (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate?
(4-bromophenyl) (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate has a molecular weight of 468.35 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 6593891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).