1-[(2S,4R,6R)-17-bromo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine

C19H20BrNO2 — CID 11462958

IUPAC1-[(2S,4R,6R)-17-bromo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1C[C@@H]2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
InChIInChI=1S/C19H20BrNO2/c1-21(2)11-13-10-15-14-5-3-4-6-17(14)23-18-8-7-12(20)9-16(18)19(15)22-13/h3-9,13,15,19H,10-11H2,1-2H3/t13-,15-,19+/m1/s1
InChIKeyFXHLGRYCQSRFHY-MUKKUYKPSA-N
MW374.28 g/mol
LogP4.73
Rot. Bonds2

About 1-[(2S,4R,6R)-17-bromo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine

1-[(2S,4R,6R)-17-bromo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine (PubChem CID 11462958) has the molecular formula C19H20BrNO2 and a molecular weight of 374.28 g/mol. Its IUPAC name is 1-[(2S,4R,6R)-17-bromo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(2S,4R,6R)-17-bromo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine
PubChem CID11462958
Molecular FormulaC19H20BrNO2
Molecular Weight374.28 g/mol
Exact Mass373.07
IUPAC Name1-[(2S,4R,6R)-17-bromo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1C[C@@H]2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
InChIInChI=1S/C19H20BrNO2/c1-21(2)11-13-10-15-14-5-3-4-6-17(14)23-18-8-7-12(20)9-16(18)19(15)22-13/h3-9,13,15,19H,10-11H2,1-2H3/t13-,15-,19+/m1/s1
InChIKeyFXHLGRYCQSRFHY-MUKKUYKPSA-N
XLogP4.73
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,4R,6R)-17-bromo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine with MolForge

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Related Compounds

1-[(2R,4S,6R)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]-N,N-dimethylmethanamine
CID 11197196
1-[(2S,4S,6R)-17-fluoro-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine
CID 11162779
(2S,4R,6R)-4-(bromomethyl)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene
CID 101273830
(2S,4S,6R)-4-(bromomethyl)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene
CID 101273827
2-bromo-9-methyl-9H-xanthene
CID 102170918
N,N-dimethyl-1-[(2R,4S,6R)-5-oxa-10,12-dithiatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),7(11),8,13,15-pentaen-4-yl]methanamine
CID 59721165
(2S,4R,6R,13S)-4-[(dimethylamino)methyl]-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-ol
CID 58948749
9-(benzenesulfonyl)-2-bromo-9H-xanthene
CID 23819363
1-(2,3-dihydro-1-benzofuran-2-yl)-N,N-dimethylmethanamine
CID 2842479
N,N-dimethyl-1-(4-phenyl-3,4-dihydro-2H-chromen-2-yl)methanamine;hydrobromide
CID 20560227
(4R)-6-bromo-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947544
3-bromo-9H-xanthene-9-carbaldehyde
CID 174494099

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,6R)-17-bromo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(2S,4R,6R)-17-bromo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine (CID 11462958) is 1-[(2S,4R,6R)-17-bromo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(2S,4R,6R)-17-bromo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(2S,4R,6R)-17-bromo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine is CN(C)C[C@H]1C[C@@H]2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1.
What is the InChIKey of 1-[(2S,4R,6R)-17-bromo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine?
The InChIKey is FXHLGRYCQSRFHY-MUKKUYKPSA-N. The full InChI is InChI=1S/C19H20BrNO2/c1-21(2)11-13-10-15-14-5-3-4-6-17(14)23-18-8-7-12(20)9-16(18)19(15)22-13/h3-9,13,15,19H,10-11H2,1-2H3/t13-,15-,19+/m1/s1.
What are the key properties of 1-[(2S,4R,6R)-17-bromo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine?
1-[(2S,4R,6R)-17-bromo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine has a molecular weight of 374.28 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,6R)-17-bromo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 11462958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).