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

C22H25FN2O2 — CID 175596664

IUPAC(1R)-1-(4-fluorophenyl)-N-[(3S)-oxepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(N[C@H]1CCCCOC1)N1CCc2ccccc2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O2/c23-18-10-8-17(9-11-18)21-20-7-2-1-5-16(20)12-13-25(21)22(26)24-19-6-3-4-14-27-15-19/h1-2,5,7-11,19,21H,3-4,6,12-15H2,(H,24,26)/t19-,21+/m0/s1
InChIKeyZKDVHMGSJVTOGP-PZJWPPBQSA-N
MW368.45 g/mol
LogP4.05
Rot. Bonds2

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

(1R)-1-(4-fluorophenyl)-N-[(3S)-oxepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 175596664) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is (1R)-1-(4-fluorophenyl)-N-[(3S)-oxepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1R)-1-(4-fluorophenyl)-N-[(3S)-oxepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID175596664
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name(1R)-1-(4-fluorophenyl)-N-[(3S)-oxepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(N[C@H]1CCCCOC1)N1CCc2ccccc2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O2/c23-18-10-8-17(9-11-18)21-20-7-2-1-5-16(20)12-13-25(21)22(26)24-19-6-3-4-14-27-15-19/h1-2,5,7-11,19,21H,3-4,6,12-15H2,(H,24,26)/t19-,21+/m0/s1
InChIKeyZKDVHMGSJVTOGP-PZJWPPBQSA-N
XLogP4.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
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
(1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397450
(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
[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]cyclobutyl] carbamate
CID 175199479
(1S)-1-(4-fluorophenyl)-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397299
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937
1,3-dioxan-2-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111442
[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamic acid
CID 170451480
(1S)-1-(4-fluorophenyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397523
(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
1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone
CID 167581445

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-fluorophenyl)-N-[(3S)-oxepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1R)-1-(4-fluorophenyl)-N-[(3S)-oxepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 175596664) is (1R)-1-(4-fluorophenyl)-N-[(3S)-oxepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1R)-1-(4-fluorophenyl)-N-[(3S)-oxepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1R)-1-(4-fluorophenyl)-N-[(3S)-oxepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(N[C@H]1CCCCOC1)N1CCc2ccccc2[C@H]1c1ccc(F)cc1.
What is the InChIKey of (1R)-1-(4-fluorophenyl)-N-[(3S)-oxepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is ZKDVHMGSJVTOGP-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H25FN2O2/c23-18-10-8-17(9-11-18)21-20-7-2-1-5-16(20)12-13-25(21)22(26)24-19-6-3-4-14-27-15-19/h1-2,5,7-11,19,21H,3-4,6,12-15H2,(H,24,26)/t19-,21+/m0/s1.
What are the key properties of (1R)-1-(4-fluorophenyl)-N-[(3S)-oxepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1R)-1-(4-fluorophenyl)-N-[(3S)-oxepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 368.45 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-fluorophenyl)-N-[(3S)-oxepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 175596664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).