[8-chloro-6-(1,1-difluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylmorpholin-2-yl)methanone

C17H21ClF2N2O2 — CID 177026232

IUPAC[8-chloro-6-(1,1-difluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylmorpholin-2-yl)methanone
SMILESCC1COC(C(=O)N2CCc3cc(C(C)(F)F)cc(Cl)c3C2)CN1
InChIInChI=1S/C17H21ClF2N2O2/c1-10-9-24-15(7-21-10)16(23)22-4-3-11-5-12(17(2,19)20)6-14(18)13(11)8-22/h5-6,10,15,21H,3-4,7-9H2,1-2H3
InChIKeyPOKAOZXJPPNWRY-UHFFFAOYSA-N
MW358.82 g/mol
LogP2.71
Rot. Bonds2

About [8-chloro-6-(1,1-difluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylmorpholin-2-yl)methanone

[8-chloro-6-(1,1-difluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylmorpholin-2-yl)methanone (PubChem CID 177026232) has the molecular formula C17H21ClF2N2O2 and a molecular weight of 358.82 g/mol. Its IUPAC name is [8-chloro-6-(1,1-difluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylmorpholin-2-yl)methanone.

Molecular Properties

Compound Name[8-chloro-6-(1,1-difluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylmorpholin-2-yl)methanone
PubChem CID177026232
Molecular FormulaC17H21ClF2N2O2
Molecular Weight358.82 g/mol
Exact Mass358.13
IUPAC Name[8-chloro-6-(1,1-difluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylmorpholin-2-yl)methanone
SMILESCC1COC(C(=O)N2CCc3cc(C(C)(F)F)cc(Cl)c3C2)CN1
InChIInChI=1S/C17H21ClF2N2O2/c1-10-9-24-15(7-21-10)16(23)22-4-3-11-5-12(17(2,19)20)6-14(18)13(11)8-22/h5-6,10,15,21H,3-4,7-9H2,1-2H3
InChIKeyPOKAOZXJPPNWRY-UHFFFAOYSA-N
XLogP2.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-morpholin-2-ylmethanone
CID 119813557
(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone
CID 119340713
(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120639244
(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 97007021
1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 118396260
ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142976905
[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[(3R,4S)-3-methyloxan-4-yl]amino]cyclopentyl]methanone;propane
CID 142826670
[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 171606604
[4-(4-chloro-5-nitro-3-pyridinyl)morpholin-2-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 177026253
4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one
CID 171606635
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(2S)-morpholin-2-yl]methanone
CID 124696733
2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 114824570

Frequently Asked Questions

What is the IUPAC name of [8-chloro-6-(1,1-difluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylmorpholin-2-yl)methanone?
The IUPAC name of [8-chloro-6-(1,1-difluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylmorpholin-2-yl)methanone (CID 177026232) is [8-chloro-6-(1,1-difluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylmorpholin-2-yl)methanone.
What is the SMILES notation for [8-chloro-6-(1,1-difluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylmorpholin-2-yl)methanone?
The canonical SMILES for [8-chloro-6-(1,1-difluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylmorpholin-2-yl)methanone is CC1COC(C(=O)N2CCc3cc(C(C)(F)F)cc(Cl)c3C2)CN1.
What is the InChIKey of [8-chloro-6-(1,1-difluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylmorpholin-2-yl)methanone?
The InChIKey is POKAOZXJPPNWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF2N2O2/c1-10-9-24-15(7-21-10)16(23)22-4-3-11-5-12(17(2,19)20)6-14(18)13(11)8-22/h5-6,10,15,21H,3-4,7-9H2,1-2H3.
What are the key properties of [8-chloro-6-(1,1-difluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylmorpholin-2-yl)methanone?
[8-chloro-6-(1,1-difluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylmorpholin-2-yl)methanone has a molecular weight of 358.82 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-6-(1,1-difluoroethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylmorpholin-2-yl)methanone is sourced from PubChem (CID 177026232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).