(1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C22H24FN3O — CID 156525519

IUPAC(1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN[C@H]1CC2(NC(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)CC1C2
InChIInChI=1S/C22H24FN3O/c23-17-7-5-15(6-8-17)20-18-4-2-1-3-14(18)9-10-26(20)21(27)25-22-11-16(12-22)19(24)13-22/h1-8,16,19-20H,9-13,24H2,(H,25,27)/t16?,19-,20-,22?/m0/s1
InChIKeyMWEYHRZFOWGFPK-IABZKBCVSA-N
MW365.45 g/mol
LogP3.36
Rot. Bonds2

About (1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 156525519) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is (1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID156525519
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name(1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN[C@H]1CC2(NC(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)CC1C2
InChIInChI=1S/C22H24FN3O/c23-17-7-5-15(6-8-17)20-18-4-2-1-3-14(18)9-10-26(20)21(27)25-22-11-16(12-22)19(24)13-22/h1-8,16,19-20H,9-13,24H2,(H,25,27)/t16?,19-,20-,22?/m0/s1
InChIKeyMWEYHRZFOWGFPK-IABZKBCVSA-N
XLogP3.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide 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

[3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 156506287
(1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen
CID 156795998
2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 156525395
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
(1R)-N-(3-fluorophenyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767632
[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525171
[3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 156506344
[(1S,2S)-2-aminocyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525387
[(1R,2S)-2-aminocyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525166
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
(1S)-1-(4-fluorophenyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397523
[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate
CID 175199479

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 156525519) is (1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is N[C@H]1CC2(NC(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)CC1C2.
What is the InChIKey of (1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is MWEYHRZFOWGFPK-IABZKBCVSA-N. The full InChI is InChI=1S/C22H24FN3O/c23-17-7-5-15(6-8-17)20-18-4-2-1-3-14(18)9-10-26(20)21(27)25-22-11-16(12-22)19(24)13-22/h1-8,16,19-20H,9-13,24H2,(H,25,27)/t16?,19-,20-,22?/m0/s1.
What are the key properties of (1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 365.45 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 156525519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).