(1R,3R)-1-(4-bromo-2-methoxycyclohexa-2,4-dien-1-yl)-2-(2,2-difluoro-3-methoxypropyl)-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine

C22H29BrF2N2O2 — CID 146518467

IUPAC(1R,3R)-1-(4-bromo-2-methoxycyclohexa-2,4-dien-1-yl)-2-(2,2-difluoro-3-methoxypropyl)-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCOCC(F)(F)CN1[C@H](C)Cc2c(ccc(N)c2C)[C@H]1C1CC=C(Br)C=C1OC
InChIInChI=1S/C22H29BrF2N2O2/c1-13-9-18-14(2)19(26)8-7-16(18)21(27(13)11-22(24,25)12-28-3)17-6-5-15(23)10-20(17)29-4/h5,7-8,10,13,17,21H,6,9,11-12,26H2,1-4H3/t13-,17?,21+/m1/s1
InChIKeyPUKNMMCELWDTBX-KVCBOLPTSA-N
MW471.39 g/mol
LogP4.98
Rot. Bonds6

About (1R,3R)-1-(4-bromo-2-methoxycyclohexa-2,4-dien-1-yl)-2-(2,2-difluoro-3-methoxypropyl)-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine

(1R,3R)-1-(4-bromo-2-methoxycyclohexa-2,4-dien-1-yl)-2-(2,2-difluoro-3-methoxypropyl)-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 146518467) has the molecular formula C22H29BrF2N2O2 and a molecular weight of 471.39 g/mol. Its IUPAC name is (1R,3R)-1-(4-bromo-2-methoxycyclohexa-2,4-dien-1-yl)-2-(2,2-difluoro-3-methoxypropyl)-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name(1R,3R)-1-(4-bromo-2-methoxycyclohexa-2,4-dien-1-yl)-2-(2,2-difluoro-3-methoxypropyl)-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID146518467
Molecular FormulaC22H29BrF2N2O2
Molecular Weight471.39 g/mol
Exact Mass470.14
IUPAC Name(1R,3R)-1-(4-bromo-2-methoxycyclohexa-2,4-dien-1-yl)-2-(2,2-difluoro-3-methoxypropyl)-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCOCC(F)(F)CN1[C@H](C)Cc2c(ccc(N)c2C)[C@H]1C1CC=C(Br)C=C1OC
InChIInChI=1S/C22H29BrF2N2O2/c1-13-9-18-14(2)19(26)8-7-16(18)21(27(13)11-22(24,25)12-28-3)17-6-5-15(23)10-20(17)29-4/h5,7-8,10,13,17,21H,6,9,11-12,26H2,1-4H3/t13-,17?,21+/m1/s1
InChIKeyPUKNMMCELWDTBX-KVCBOLPTSA-N
XLogP4.98
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (1R,3R)-1-(4-bromo-2-methoxycyclohexa-2,4-dien-1-yl)-2-(2,2-difluoro-3-methoxypropyl)-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-(4-bromo-2-methoxycyclohexa-2,4-dien-1-yl)-2-(2,2-difluoro-3-methoxypropyl)-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of (1R,3R)-1-(4-bromo-2-methoxycyclohexa-2,4-dien-1-yl)-2-(2,2-difluoro-3-methoxypropyl)-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine (CID 146518467) is (1R,3R)-1-(4-bromo-2-methoxycyclohexa-2,4-dien-1-yl)-2-(2,2-difluoro-3-methoxypropyl)-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for (1R,3R)-1-(4-bromo-2-methoxycyclohexa-2,4-dien-1-yl)-2-(2,2-difluoro-3-methoxypropyl)-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for (1R,3R)-1-(4-bromo-2-methoxycyclohexa-2,4-dien-1-yl)-2-(2,2-difluoro-3-methoxypropyl)-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine is COCC(F)(F)CN1[C@H](C)Cc2c(ccc(N)c2C)[C@H]1C1CC=C(Br)C=C1OC.
What is the InChIKey of (1R,3R)-1-(4-bromo-2-methoxycyclohexa-2,4-dien-1-yl)-2-(2,2-difluoro-3-methoxypropyl)-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is PUKNMMCELWDTBX-KVCBOLPTSA-N. The full InChI is InChI=1S/C22H29BrF2N2O2/c1-13-9-18-14(2)19(26)8-7-16(18)21(27(13)11-22(24,25)12-28-3)17-6-5-15(23)10-20(17)29-4/h5,7-8,10,13,17,21H,6,9,11-12,26H2,1-4H3/t13-,17?,21+/m1/s1.
What are the key properties of (1R,3R)-1-(4-bromo-2-methoxycyclohexa-2,4-dien-1-yl)-2-(2,2-difluoro-3-methoxypropyl)-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine?
(1R,3R)-1-(4-bromo-2-methoxycyclohexa-2,4-dien-1-yl)-2-(2,2-difluoro-3-methoxypropyl)-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 471.39 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-(4-bromo-2-methoxycyclohexa-2,4-dien-1-yl)-2-(2,2-difluoro-3-methoxypropyl)-3,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 146518467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).