(1S,2R,3R,4R)-2-N-[(4-bromo-2-fluorophenyl)methyl]-3-N-(3-fluoropiperidin-4-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide

C23H28BrF2N3O2 — CID 118036746

IUPAC(1S,2R,3R,4R)-2-N-[(4-bromo-2-fluorophenyl)methyl]-3-N-(3-fluoropiperidin-4-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NC1CCNCC1F)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C23H28BrF2N3O2/c24-13-2-1-12(16(25)9-13)10-28-21(30)19-14-3-4-15(23(14)6-7-23)20(19)22(31)29-18-5-8-27-11-17(18)26/h1-2,9,14-15,17-20,27H,3-8,10-11H2,(H,28,30)(H,29,31)/t14-,15+,17?,18?,19+,20+/m0/s1
InChIKeyLYGVFSAECAMGSO-UHUHNGBPSA-N
MW496.40 g/mol
LogP3.07
Rot. Bonds5

About (1S,2R,3R,4R)-2-N-[(4-bromo-2-fluorophenyl)methyl]-3-N-(3-fluoropiperidin-4-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide

(1S,2R,3R,4R)-2-N-[(4-bromo-2-fluorophenyl)methyl]-3-N-(3-fluoropiperidin-4-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 118036746) has the molecular formula C23H28BrF2N3O2 and a molecular weight of 496.40 g/mol. Its IUPAC name is (1S,2R,3R,4R)-2-N-[(4-bromo-2-fluorophenyl)methyl]-3-N-(3-fluoropiperidin-4-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,3R,4R)-2-N-[(4-bromo-2-fluorophenyl)methyl]-3-N-(3-fluoropiperidin-4-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID118036746
Molecular FormulaC23H28BrF2N3O2
Molecular Weight496.40 g/mol
Exact Mass495.13
IUPAC Name(1S,2R,3R,4R)-2-N-[(4-bromo-2-fluorophenyl)methyl]-3-N-(3-fluoropiperidin-4-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NC1CCNCC1F)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C23H28BrF2N3O2/c24-13-2-1-12(16(25)9-13)10-28-21(30)19-14-3-4-15(23(14)6-7-23)20(19)22(31)29-18-5-8-27-11-17(18)26/h1-2,9,14-15,17-20,27H,3-8,10-11H2,(H,28,30)(H,29,31)/t14-,15+,17?,18?,19+,20+/m0/s1
InChIKeyLYGVFSAECAMGSO-UHUHNGBPSA-N
XLogP3.07
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,2R,3R,4R)-2-N-[(4-bromo-2-fluorophenyl)methyl]-3-N-(3-fluoropiperidin-4-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide 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

tert-butyl 4-[[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]piperidine-1-carboxylate
CID 118037188
methyl (1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 67495261
N-[(4-bromo-2-fluorophenyl)methyl]-3-fluoropyrrolidine-3-carboxamide;hydrochloride
CID 86780208
1-[(4-bromo-2-fluorophenyl)methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
CID 97249638
1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606101
N-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide
CID 115177804
N-[(2-fluorophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119679710
N-[(4-bromo-2-fluorophenyl)methyl]-3-hydroxypropanamide
CID 124707474
N-[(4-bromo-2-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 119794497
methyl N-[(3R,4S)-3-fluoropiperidin-4-yl]carbamate
CID 131732391
N-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 115159517
N-[(4-bromo-2-fluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]acetamide
CID 95620382

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-2-N-[(4-bromo-2-fluorophenyl)methyl]-3-N-(3-fluoropiperidin-4-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1S,2R,3R,4R)-2-N-[(4-bromo-2-fluorophenyl)methyl]-3-N-(3-fluoropiperidin-4-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (CID 118036746) is (1S,2R,3R,4R)-2-N-[(4-bromo-2-fluorophenyl)methyl]-3-N-(3-fluoropiperidin-4-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1S,2R,3R,4R)-2-N-[(4-bromo-2-fluorophenyl)methyl]-3-N-(3-fluoropiperidin-4-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1S,2R,3R,4R)-2-N-[(4-bromo-2-fluorophenyl)methyl]-3-N-(3-fluoropiperidin-4-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is O=C(NC1CCNCC1F)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2CC[C@H]1C21CC1.
What is the InChIKey of (1S,2R,3R,4R)-2-N-[(4-bromo-2-fluorophenyl)methyl]-3-N-(3-fluoropiperidin-4-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is LYGVFSAECAMGSO-UHUHNGBPSA-N. The full InChI is InChI=1S/C23H28BrF2N3O2/c24-13-2-1-12(16(25)9-13)10-28-21(30)19-14-3-4-15(23(14)6-7-23)20(19)22(31)29-18-5-8-27-11-17(18)26/h1-2,9,14-15,17-20,27H,3-8,10-11H2,(H,28,30)(H,29,31)/t14-,15+,17?,18?,19+,20+/m0/s1.
What are the key properties of (1S,2R,3R,4R)-2-N-[(4-bromo-2-fluorophenyl)methyl]-3-N-(3-fluoropiperidin-4-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
(1S,2R,3R,4R)-2-N-[(4-bromo-2-fluorophenyl)methyl]-3-N-(3-fluoropiperidin-4-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 496.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-2-N-[(4-bromo-2-fluorophenyl)methyl]-3-N-(3-fluoropiperidin-4-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 118036746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).