(1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C22H26FN3O — CID 155397450

IUPAC(1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(N[C@@H]1CCCCNC1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H26FN3O/c23-18-10-8-17(9-11-18)21-20-7-2-1-5-16(20)12-14-26(21)22(27)25-19-6-3-4-13-24-15-19/h1-2,5,7-11,19,21,24H,3-4,6,12-15H2,(H,25,27)/t19-,21+/m1/s1
InChIKeyCFAQMDWFWXAOGL-CTNGQTDRSA-N
MW367.47 g/mol
LogP3.62
Rot. Bonds2

About (1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 155397450) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is (1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID155397450
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name(1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(N[C@@H]1CCCCNC1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H26FN3O/c23-18-10-8-17(9-11-18)21-20-7-2-1-5-16(20)12-14-26(21)22(27)25-19-6-3-4-13-24-15-19/h1-2,5,7-11,19,21,24H,3-4,6,12-15H2,(H,25,27)/t19-,21+/m1/s1
InChIKeyCFAQMDWFWXAOGL-CTNGQTDRSA-N
XLogP3.62
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155391221
(1R)-1-(4-fluorophenyl)-N-[(3S)-oxepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 175596664
(1S)-1-(4-fluorophenyl)-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397299
(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
piperidin-3-ylmethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397420
1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one
CID 167698452
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1,4-oxazepan-2-yl]methanone
CID 167111408
[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate
CID 175199479
(1S)-1-(4-fluorophenyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397523
piperidin-4-ylmethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397415
(1R)-N-(3-fluorophenyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767632
[3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 156506287

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 155397450) is (1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(N[C@@H]1CCCCNC1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is CFAQMDWFWXAOGL-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H26FN3O/c23-18-10-8-17(9-11-18)21-20-7-2-1-5-16(20)12-14-26(21)22(27)25-19-6-3-4-13-24-15-19/h1-2,5,7-11,19,21,24H,3-4,6,12-15H2,(H,25,27)/t19-,21+/m1/s1.
What are the key properties of (1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 155397450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).