(1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C21H24FN3O2 — CID 155391221

IUPAC(1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(N[C@@H]1CNCCOC1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H24FN3O2/c22-17-7-5-16(6-8-17)20-19-4-2-1-3-15(19)9-11-25(20)21(26)24-18-13-23-10-12-27-14-18/h1-8,18,20,23H,9-14H2,(H,24,26)/t18-,20+/m1/s1
InChIKeyHUAJIZPXFAOPAM-QUCCMNQESA-N
MW369.44 g/mol
LogP2.47
Rot. Bonds2

About (1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 155391221) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID155391221
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name(1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(N[C@@H]1CNCCOC1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H24FN3O2/c22-17-7-5-16(6-8-17)20-19-4-2-1-3-15(19)9-11-25(20)21(26)24-18-13-23-10-12-27-14-18/h1-8,18,20,23H,9-14H2,(H,24,26)/t18-,20+/m1/s1
InChIKeyHUAJIZPXFAOPAM-QUCCMNQESA-N
XLogP2.47
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-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

(1R)-1-(4-fluorophenyl)-N-[(3S)-oxepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 175596664
(1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397450
1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone
CID 167581445
(1S)-1-(4-fluorophenyl)-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397299
[(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170451542
[(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-[(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
(1R)-N-(3-fluorophenyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767632
1,3-dioxan-2-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111442
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
[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)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 155391221) is (1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(N[C@@H]1CNCCOC1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is HUAJIZPXFAOPAM-QUCCMNQESA-N. The full InChI is InChI=1S/C21H24FN3O2/c22-17-7-5-16(6-8-17)20-19-4-2-1-3-15(19)9-11-25(20)21(26)24-18-13-23-10-12-27-14-18/h1-8,18,20,23H,9-14H2,(H,24,26)/t18-,20+/m1/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 369.44 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 155391221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).