(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-oxolan-3-yl]methanone

C14H16ClNO2 — CID 175915760

IUPAC(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-oxolan-3-yl]methanone
SMILESO=C([C@H]1CCOC1)N1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C14H16ClNO2/c15-13-2-1-11-8-16(5-3-10(11)7-13)14(17)12-4-6-18-9-12/h1-2,7,12H,3-6,8-9H2/t12-/m0/s1
InChIKeyJKJNEXPEZRUVSQ-LBPRGKRZSA-N
MW265.74 g/mol
LogP2.26
Rot. Bonds1

About (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-oxolan-3-yl]methanone

(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-oxolan-3-yl]methanone (PubChem CID 175915760) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-oxolan-3-yl]methanone
PubChem CID175915760
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-oxolan-3-yl]methanone
SMILESO=C([C@H]1CCOC1)N1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C14H16ClNO2/c15-13-2-1-11-8-16(5-3-10(11)7-13)14(17)12-4-6-18-9-12/h1-2,7,12H,3-6,8-9H2/t12-/m0/s1
InChIKeyJKJNEXPEZRUVSQ-LBPRGKRZSA-N
XLogP2.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(oxolan-3-yl)methanone
CID 126853103
(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[(3S)-oxolan-3-yl]methanone
CID 129348966
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone
CID 70749177
(2S)-2-[6-chloro-2-[(3R)-oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160476
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-3-yl)methanone
CID 56755844
tert-butyl (2S)-2-[6-chloro-2-(oxolane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 171606495
N-hydroxy-4-(oxolane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440159
(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 175819870
(3-bromo-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)-(oxolan-3-yl)methanone
CID 163351889
[2-(4-chlorophenyl)azetidin-1-yl]-(oxolan-3-yl)methanone
CID 71929460
oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162633951
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 69041392

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-oxolan-3-yl]methanone?
The IUPAC name of (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-oxolan-3-yl]methanone (CID 175915760) is (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-oxolan-3-yl]methanone.
What is the SMILES notation for (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-oxolan-3-yl]methanone?
The canonical SMILES for (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-oxolan-3-yl]methanone is O=C([C@H]1CCOC1)N1CCc2cc(Cl)ccc2C1.
What is the InChIKey of (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-oxolan-3-yl]methanone?
The InChIKey is JKJNEXPEZRUVSQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16ClNO2/c15-13-2-1-11-8-16(5-3-10(11)7-13)14(17)12-4-6-18-9-12/h1-2,7,12H,3-6,8-9H2/t12-/m0/s1.
What are the key properties of (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-oxolan-3-yl]methanone?
(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-oxolan-3-yl]methanone has a molecular weight of 265.74 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-oxolan-3-yl]methanone is sourced from PubChem (CID 175915760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).