1-[(2S,4R,6R,13R)-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine;hydrochloride

C20H23ClFNO — CID 141254227

IUPAC1-[(2S,4R,6R,13R)-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine;hydrochloride
SMILESCNC[C@H]1C[C@@H]2c3ccccc3[C@@H](C)c3ccc(F)cc3[C@H]2O1.Cl
InChIInChI=1S/C20H22FNO.ClH/c1-12-15-5-3-4-6-17(15)19-10-14(11-22-2)23-20(19)18-9-13(21)7-8-16(12)18;/h3-9,12,14,19-20,22H,10-11H2,1-2H3;1H/t12-,14-,19-,20-;/m1./s1
InChIKeyJHLIYCRAUNTZQI-YMORZOMISA-N
MW347.86 g/mol
LogP4.55
Rot. Bonds2

About 1-[(2S,4R,6R,13R)-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine;hydrochloride

1-[(2S,4R,6R,13R)-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine;hydrochloride (PubChem CID 141254227) has the molecular formula C20H23ClFNO and a molecular weight of 347.86 g/mol. Its IUPAC name is 1-[(2S,4R,6R,13R)-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[(2S,4R,6R,13R)-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine;hydrochloride
PubChem CID141254227
Molecular FormulaC20H23ClFNO
Molecular Weight347.86 g/mol
Exact Mass347.15
IUPAC Name1-[(2S,4R,6R,13R)-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine;hydrochloride
SMILESCNC[C@H]1C[C@@H]2c3ccccc3[C@@H](C)c3ccc(F)cc3[C@H]2O1.Cl
InChIInChI=1S/C20H22FNO.ClH/c1-12-15-5-3-4-6-17(15)19-10-14(11-22-2)23-20(19)18-9-13(21)7-8-16(12)18;/h3-9,12,14,19-20,22H,10-11H2,1-2H3;1H/t12-,14-,19-,20-;/m1./s1
InChIKeyJHLIYCRAUNTZQI-YMORZOMISA-N
XLogP4.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.86
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,4R,6R,13R)-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine;hydrochloride with MolForge

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Related Compounds

1-[(2S,4R,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine
CID 10308388
2-[(17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]-3,4-dimethylaniline
CID 69118577
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
1-[2-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methylamino]ethylamino]propan-2-ol
CID 143330612
[(2S,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methanol
CID 10125435
[(2S,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methanol
CID 101166384
1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropyl]-N-methylmethanamine
CID 94558271
1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine
CID 59799501
(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
1-[2-(5-fluoro-2-methylselanylphenyl)cyclopropyl]-N-methylmethanamine
CID 177366300
(2R,6R)-17-fluoro-9-iodo-4-(iodomethyl)-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene
CID 59827006
1-[(1R,3S)-3-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-N-methylmethanamine
CID 59582001

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,6R,13R)-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[(2S,4R,6R,13R)-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine;hydrochloride (CID 141254227) is 1-[(2S,4R,6R,13R)-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[(2S,4R,6R,13R)-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[(2S,4R,6R,13R)-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine;hydrochloride is CNC[C@H]1C[C@@H]2c3ccccc3[C@@H](C)c3ccc(F)cc3[C@H]2O1.Cl.
What is the InChIKey of 1-[(2S,4R,6R,13R)-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is JHLIYCRAUNTZQI-YMORZOMISA-N. The full InChI is InChI=1S/C20H22FNO.ClH/c1-12-15-5-3-4-6-17(15)19-10-14(11-22-2)23-20(19)18-9-13(21)7-8-16(12)18;/h3-9,12,14,19-20,22H,10-11H2,1-2H3;1H/t12-,14-,19-,20-;/m1./s1.
What are the key properties of 1-[(2S,4R,6R,13R)-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine;hydrochloride?
1-[(2S,4R,6R,13R)-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 347.86 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,6R,13R)-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 141254227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).