[19-amino-3-(2,2-difluoroethyl)-13-fluoro-5,16-dimethyl-9-(methylamino)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-8-ylidene]methyl-methylazanium

C25H30F3N6O+ — CID 163657584

IUPAC[19-amino-3-(2,2-difluoroethyl)-13-fluoro-5,16-dimethyl-9-(methylamino)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-8-ylidene]methyl-methylazanium
SMILESCNC1C(=C[NH2+]C)Cc2c(c(CC(F)F)nn2C)-c2cnc(N)c(c2)OC(C)c2cc(F)ccc21
InChIInChI=1S/C25H29F3N6O/c1-13-18-9-16(26)5-6-17(18)24(31-3)15(11-30-2)7-20-23(19(10-22(27)28)33-34(20)4)14-8-21(35-13)25(29)32-12-14/h5-6,8-9,11-13,22,24,30-31H,7,10H2,1-4H3,(H2,29,32)/p+1
InChIKeyIRPGHBKCGSEKBS-UHFFFAOYSA-O
MW487.55 g/mol
LogP3.04
Rot. Bonds4

About [19-amino-3-(2,2-difluoroethyl)-13-fluoro-5,16-dimethyl-9-(methylamino)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-8-ylidene]methyl-methylazanium

[19-amino-3-(2,2-difluoroethyl)-13-fluoro-5,16-dimethyl-9-(methylamino)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-8-ylidene]methyl-methylazanium (PubChem CID 163657584) has the molecular formula C25H30F3N6O+ and a molecular weight of 487.55 g/mol. Its IUPAC name is [19-amino-3-(2,2-difluoroethyl)-13-fluoro-5,16-dimethyl-9-(methylamino)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-8-ylidene]methyl-methylazanium.

Molecular Properties

Compound Name[19-amino-3-(2,2-difluoroethyl)-13-fluoro-5,16-dimethyl-9-(methylamino)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-8-ylidene]methyl-methylazanium
PubChem CID163657584
Molecular FormulaC25H30F3N6O+
Molecular Weight487.55 g/mol
Exact Mass487.24
IUPAC Name[19-amino-3-(2,2-difluoroethyl)-13-fluoro-5,16-dimethyl-9-(methylamino)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-8-ylidene]methyl-methylazanium
SMILESCNC1C(=C[NH2+]C)Cc2c(c(CC(F)F)nn2C)-c2cnc(N)c(c2)OC(C)c2cc(F)ccc21
InChIInChI=1S/C25H29F3N6O/c1-13-18-9-16(26)5-6-17(18)24(31-3)15(11-30-2)7-20-23(19(10-22(27)28)33-34(20)4)14-8-21(35-13)25(29)32-12-14/h5-6,8-9,11-13,22,24,30-31H,7,10H2,1-4H3,(H2,29,32)/p+1
InChIKeyIRPGHBKCGSEKBS-UHFFFAOYSA-O
XLogP3.04
TPSA94.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [19-amino-3-(2,2-difluoroethyl)-13-fluoro-5,16-dimethyl-9-(methylamino)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-8-ylidene]methyl-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [19-amino-3-(2,2-difluoroethyl)-13-fluoro-5,16-dimethyl-9-(methylamino)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-8-ylidene]methyl-methylazanium?
The IUPAC name of [19-amino-3-(2,2-difluoroethyl)-13-fluoro-5,16-dimethyl-9-(methylamino)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-8-ylidene]methyl-methylazanium (CID 163657584) is [19-amino-3-(2,2-difluoroethyl)-13-fluoro-5,16-dimethyl-9-(methylamino)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-8-ylidene]methyl-methylazanium.
What is the SMILES notation for [19-amino-3-(2,2-difluoroethyl)-13-fluoro-5,16-dimethyl-9-(methylamino)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-8-ylidene]methyl-methylazanium?
The canonical SMILES for [19-amino-3-(2,2-difluoroethyl)-13-fluoro-5,16-dimethyl-9-(methylamino)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-8-ylidene]methyl-methylazanium is CNC1C(=C[NH2+]C)Cc2c(c(CC(F)F)nn2C)-c2cnc(N)c(c2)OC(C)c2cc(F)ccc21.
What is the InChIKey of [19-amino-3-(2,2-difluoroethyl)-13-fluoro-5,16-dimethyl-9-(methylamino)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-8-ylidene]methyl-methylazanium?
The InChIKey is IRPGHBKCGSEKBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29F3N6O/c1-13-18-9-16(26)5-6-17(18)24(31-3)15(11-30-2)7-20-23(19(10-22(27)28)33-34(20)4)14-8-21(35-13)25(29)32-12-14/h5-6,8-9,11-13,22,24,30-31H,7,10H2,1-4H3,(H2,29,32)/p+1.
What are the key properties of [19-amino-3-(2,2-difluoroethyl)-13-fluoro-5,16-dimethyl-9-(methylamino)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-8-ylidene]methyl-methylazanium?
[19-amino-3-(2,2-difluoroethyl)-13-fluoro-5,16-dimethyl-9-(methylamino)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-8-ylidene]methyl-methylazanium has a molecular weight of 487.55 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [19-amino-3-(2,2-difluoroethyl)-13-fluoro-5,16-dimethyl-9-(methylamino)-17-oxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-8-ylidene]methyl-methylazanium is sourced from PubChem (CID 163657584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).