[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate

C19H20BrClFNO3 — CID 98290128

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20BrClFNO3/c20-19-7-11-3-12(8-19)6-18(5-11,10-19)17(25)26-9-16(24)23-13-1-2-15(22)14(21)4-13/h1-2,4,11-12H,3,5-10H2,(H,23,24)/t11-,12-,18?,19?/m1/s1
InChIKeyBNGQOBBOMCSBMA-TYGXQLQZSA-N
MW444.73 g/mol
LogP4.69
Rot. Bonds4

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 98290128) has the molecular formula C19H20BrClFNO3 and a molecular weight of 444.73 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
PubChem CID98290128
Molecular FormulaC19H20BrClFNO3
Molecular Weight444.73 g/mol
Exact Mass443.03
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20BrClFNO3/c20-19-7-11-3-12(8-19)6-18(5-11,10-19)17(25)26-9-16(24)23-13-1-2-15(22)14(21)4-13/h1-2,4,11-12H,3,5-10H2,(H,23,24)/t11-,12-,18?,19?/m1/s1
InChIKeyBNGQOBBOMCSBMA-TYGXQLQZSA-N
XLogP4.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.73
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182
[2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 98590609
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 55315856
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
[2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415252
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98289795
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7831699
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4843730
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843912
[2-(3-chloroanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98306321
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 2124189
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate (CID 98290128) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate is O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is BNGQOBBOMCSBMA-TYGXQLQZSA-N. The full InChI is InChI=1S/C19H20BrClFNO3/c20-19-7-11-3-12(8-19)6-18(5-11,10-19)17(25)26-9-16(24)23-13-1-2-15(22)14(21)4-13/h1-2,4,11-12H,3,5-10H2,(H,23,24)/t11-,12-,18?,19?/m1/s1.
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 444.73 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 98290128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).