[3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid

C22H22FN3O3 — CID 156506287

IUPAC[3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
SMILESO=C(O)NC12CC(NC(=O)N3CCc4ccccc4[C@H]3c3ccc(F)cc3)(C1)C2
InChIInChI=1S/C22H22FN3O3/c23-16-7-5-15(6-8-16)18-17-4-2-1-3-14(17)9-10-26(18)19(27)24-21-11-22(12-21,13-21)25-20(28)29/h1-8,18,25H,9-13H2,(H,24,27)(H,28,29)/t18-,21?,22?/m1/s1
InChIKeyYHMSRHQVMPMRBH-OSFYOIPJSA-N
MW395.43 g/mol
LogP3.43
Rot. Bonds3

About [3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid

[3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid (PubChem CID 156506287) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is [3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid.

Molecular Properties

Compound Name[3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
PubChem CID156506287
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name[3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
SMILESO=C(O)NC12CC(NC(=O)N3CCc4ccccc4[C@H]3c3ccc(F)cc3)(C1)C2
InChIInChI=1S/C22H22FN3O3/c23-16-7-5-15(6-8-16)18-17-4-2-1-3-14(17)9-10-26(18)19(27)24-21-11-22(12-21,13-21)25-20(28)29/h1-8,18,25H,9-13H2,(H,24,27)(H,28,29)/t18-,21?,22?/m1/s1
InChIKeyYHMSRHQVMPMRBH-OSFYOIPJSA-N
XLogP3.43
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid with MolForge

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Related Compounds

(1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen
CID 156795998
[3-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 156506798
[3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 156506344
(1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 156525519
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
(1R)-1-(4-fluorophenyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767509
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
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 155397656
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
tert-butyl N-[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-(2-prop-2-ynoxyethyl)carbamate
CID 156796011

Frequently Asked Questions

What is the IUPAC name of [3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid?
The IUPAC name of [3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid (CID 156506287) is [3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid.
What is the SMILES notation for [3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid?
The canonical SMILES for [3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid is O=C(O)NC12CC(NC(=O)N3CCc4ccccc4[C@H]3c3ccc(F)cc3)(C1)C2.
What is the InChIKey of [3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid?
The InChIKey is YHMSRHQVMPMRBH-OSFYOIPJSA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-16-7-5-15(6-8-16)18-17-4-2-1-3-14(17)9-10-26(18)19(27)24-21-11-22(12-21,13-21)25-20(28)29/h1-8,18,25H,9-13H2,(H,24,27)(H,28,29)/t18-,21?,22?/m1/s1.
What are the key properties of [3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid?
[3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid has a molecular weight of 395.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid is sourced from PubChem (CID 156506287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).