2-[(1S,2S,6R,7R,8R,10R)-9-(4-bromophenyl)-3,5-dioxo-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]acetic acid

C17H15BrN2O4 — CID 124751544

IUPAC2-[(1S,2S,6R,7R,8R,10R)-9-(4-bromophenyl)-3,5-dioxo-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H]3N1c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O4/c18-7-1-3-8(4-2-7)20-14-9-5-10(15(14)20)13-12(9)16(23)19(17(13)24)6-11(21)22/h1-4,9-10,12-15H,5-6H2,(H,21,22)/t9-,10+,12-,13+,14-,15-,20?/m1/s1
InChIKeyGVQYMUIOTOXTTR-ZVXHGCAOSA-N
MW391.22 g/mol
LogP1.34
Rot. Bonds3

About 2-[(1S,2S,6R,7R,8R,10R)-9-(4-bromophenyl)-3,5-dioxo-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]acetic acid

2-[(1S,2S,6R,7R,8R,10R)-9-(4-bromophenyl)-3,5-dioxo-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]acetic acid (PubChem CID 124751544) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is 2-[(1S,2S,6R,7R,8R,10R)-9-(4-bromophenyl)-3,5-dioxo-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,6R,7R,8R,10R)-9-(4-bromophenyl)-3,5-dioxo-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]acetic acid
PubChem CID124751544
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Name2-[(1S,2S,6R,7R,8R,10R)-9-(4-bromophenyl)-3,5-dioxo-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H]3N1c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O4/c18-7-1-3-8(4-2-7)20-14-9-5-10(15(14)20)13-12(9)16(23)19(17(13)24)6-11(21)22/h1-4,9-10,12-15H,5-6H2,(H,21,22)/t9-,10+,12-,13+,14-,15-,20?/m1/s1
InChIKeyGVQYMUIOTOXTTR-ZVXHGCAOSA-N
XLogP1.34
TPSA77.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,6R,7R,8R,10R)-9-(4-bromophenyl)-3,5-dioxo-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]acetic acid?
The IUPAC name of 2-[(1S,2S,6R,7R,8R,10R)-9-(4-bromophenyl)-3,5-dioxo-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]acetic acid (CID 124751544) is 2-[(1S,2S,6R,7R,8R,10R)-9-(4-bromophenyl)-3,5-dioxo-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,6R,7R,8R,10R)-9-(4-bromophenyl)-3,5-dioxo-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]acetic acid?
The canonical SMILES for 2-[(1S,2S,6R,7R,8R,10R)-9-(4-bromophenyl)-3,5-dioxo-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]acetic acid is O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H]3N1c1ccc(Br)cc1.
What is the InChIKey of 2-[(1S,2S,6R,7R,8R,10R)-9-(4-bromophenyl)-3,5-dioxo-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]acetic acid?
The InChIKey is GVQYMUIOTOXTTR-ZVXHGCAOSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c18-7-1-3-8(4-2-7)20-14-9-5-10(15(14)20)13-12(9)16(23)19(17(13)24)6-11(21)22/h1-4,9-10,12-15H,5-6H2,(H,21,22)/t9-,10+,12-,13+,14-,15-,20?/m1/s1.
What are the key properties of 2-[(1S,2S,6R,7R,8R,10R)-9-(4-bromophenyl)-3,5-dioxo-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]acetic acid?
2-[(1S,2S,6R,7R,8R,10R)-9-(4-bromophenyl)-3,5-dioxo-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]acetic acid has a molecular weight of 391.22 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,6R,7R,8R,10R)-9-(4-bromophenyl)-3,5-dioxo-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]acetic acid is sourced from PubChem (CID 124751544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).