[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate

C21H22FN3O3 — CID 175199479

IUPAC[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate
SMILESNC(=O)OC1CC(NC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C21H22FN3O3/c22-15-7-5-14(6-8-15)19-18-4-2-1-3-13(18)9-10-25(19)21(27)24-16-11-17(12-16)28-20(23)26/h1-8,16-17,19H,9-12H2,(H2,23,26)(H,24,27)/t16?,17?,19-/m0/s1
InChIKeyNVOIBHQRPRLFFU-TVPLGVNVSA-N
MW383.42 g/mol
LogP3.11
Rot. Bonds3

About [3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate

[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate (PubChem CID 175199479) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is [3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate.

Molecular Properties

Compound Name[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate
PubChem CID175199479
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate
SMILESNC(=O)OC1CC(NC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C21H22FN3O3/c22-15-7-5-14(6-8-15)19-18-4-2-1-3-13(18)9-10-25(19)21(27)24-16-11-17(12-16)28-20(23)26/h1-8,16-17,19H,9-12H2,(H2,23,26)(H,24,27)/t16?,17?,19-/m0/s1
InChIKeyNVOIBHQRPRLFFU-TVPLGVNVSA-N
XLogP3.11
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)cyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525529
(1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397450
(1S)-1-(4-fluorophenyl)-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397299
(1R)-1-(4-fluorophenyl)-N-[(3S)-oxepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 175596664
(1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155391221
(1S)-1-(4-fluorophenyl)-N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;(1S)-1-(4-fluorophenyl)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;(1S)-1-(4-fluorophenyl)-N-[(8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;(1S)-1-(4-fluorophenyl)-N-[(8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167692566
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
(1R)-N-(3-fluorophenyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767632
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylideneoxan-3-yl] carbamate
CID 175947593
[(1S,2S)-2-aminocyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525387

Frequently Asked Questions

What is the IUPAC name of [3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate?
The IUPAC name of [3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate (CID 175199479) is [3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate.
What is the SMILES notation for [3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate?
The canonical SMILES for [3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate is NC(=O)OC1CC(NC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1.
What is the InChIKey of [3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate?
The InChIKey is NVOIBHQRPRLFFU-TVPLGVNVSA-N. The full InChI is InChI=1S/C21H22FN3O3/c22-15-7-5-14(6-8-15)19-18-4-2-1-3-13(18)9-10-25(19)21(27)24-16-11-17(12-16)28-20(23)26/h1-8,16-17,19H,9-12H2,(H2,23,26)(H,24,27)/t16?,17?,19-/m0/s1.
What are the key properties of [3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate?
[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate has a molecular weight of 383.42 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate is sourced from PubChem (CID 175199479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).