16-(1-aminoethylidene)-17-(cyclopropylmethylimino)-12-(difluoromethyl)-6-fluoro-3-methyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,18(22),19-octaen-21-amine

C26H27F3N6O — CID 163631080

IUPAC16-(1-aminoethylidene)-17-(cyclopropylmethylimino)-12-(difluoromethyl)-6-fluoro-3-methyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,18(22),19-octaen-21-amine
SMILESCC(N)=C1Cc2cc(C(F)F)nn2-c2ccc(F)cc2C(C)Oc2cc(cnc2N)/C1=N\CC1CC1
InChIInChI=1S/C26H27F3N6O/c1-13(30)19-9-18-10-21(25(28)29)34-35(18)22-6-5-17(27)8-20(22)14(2)36-23-7-16(12-33-26(23)31)24(19)32-11-15-3-4-15/h5-8,10,12,14-15,25H,3-4,9,11,30H2,1-2H3,(H2,31,33)/b19-13?,32-24+
InChIKeyCZGWVADVCQXXOY-BZWLXAEBSA-N
MW496.54 g/mol
LogP5.05
Rot. Bonds3

About 16-(1-aminoethylidene)-17-(cyclopropylmethylimino)-12-(difluoromethyl)-6-fluoro-3-methyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,18(22),19-octaen-21-amine

16-(1-aminoethylidene)-17-(cyclopropylmethylimino)-12-(difluoromethyl)-6-fluoro-3-methyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,18(22),19-octaen-21-amine (PubChem CID 163631080) has the molecular formula C26H27F3N6O and a molecular weight of 496.54 g/mol. Its IUPAC name is 16-(1-aminoethylidene)-17-(cyclopropylmethylimino)-12-(difluoromethyl)-6-fluoro-3-methyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,18(22),19-octaen-21-amine.

Molecular Properties

Compound Name16-(1-aminoethylidene)-17-(cyclopropylmethylimino)-12-(difluoromethyl)-6-fluoro-3-methyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,18(22),19-octaen-21-amine
PubChem CID163631080
Molecular FormulaC26H27F3N6O
Molecular Weight496.54 g/mol
Exact Mass496.22
IUPAC Name16-(1-aminoethylidene)-17-(cyclopropylmethylimino)-12-(difluoromethyl)-6-fluoro-3-methyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,18(22),19-octaen-21-amine
SMILESCC(N)=C1Cc2cc(C(F)F)nn2-c2ccc(F)cc2C(C)Oc2cc(cnc2N)/C1=N\CC1CC1
InChIInChI=1S/C26H27F3N6O/c1-13(30)19-9-18-10-21(25(28)29)34-35(18)22-6-5-17(27)8-20(22)14(2)36-23-7-16(12-33-26(23)31)24(19)32-11-15-3-4-15/h5-8,10,12,14-15,25H,3-4,9,11,30H2,1-2H3,(H2,31,33)/b19-13?,32-24+
InChIKeyCZGWVADVCQXXOY-BZWLXAEBSA-N
XLogP5.05
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 16-(1-aminoethylidene)-17-(cyclopropylmethylimino)-12-(difluoromethyl)-6-fluoro-3-methyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,18(22),19-octaen-21-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(1-aminoethylidene)-17-(cyclopropylmethylimino)-12-(difluoromethyl)-6-fluoro-3-methyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,18(22),19-octaen-21-amine?
The IUPAC name of 16-(1-aminoethylidene)-17-(cyclopropylmethylimino)-12-(difluoromethyl)-6-fluoro-3-methyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,18(22),19-octaen-21-amine (CID 163631080) is 16-(1-aminoethylidene)-17-(cyclopropylmethylimino)-12-(difluoromethyl)-6-fluoro-3-methyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,18(22),19-octaen-21-amine.
What is the SMILES notation for 16-(1-aminoethylidene)-17-(cyclopropylmethylimino)-12-(difluoromethyl)-6-fluoro-3-methyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,18(22),19-octaen-21-amine?
The canonical SMILES for 16-(1-aminoethylidene)-17-(cyclopropylmethylimino)-12-(difluoromethyl)-6-fluoro-3-methyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,18(22),19-octaen-21-amine is CC(N)=C1Cc2cc(C(F)F)nn2-c2ccc(F)cc2C(C)Oc2cc(cnc2N)/C1=N\CC1CC1.
What is the InChIKey of 16-(1-aminoethylidene)-17-(cyclopropylmethylimino)-12-(difluoromethyl)-6-fluoro-3-methyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,18(22),19-octaen-21-amine?
The InChIKey is CZGWVADVCQXXOY-BZWLXAEBSA-N. The full InChI is InChI=1S/C26H27F3N6O/c1-13(30)19-9-18-10-21(25(28)29)34-35(18)22-6-5-17(27)8-20(22)14(2)36-23-7-16(12-33-26(23)31)24(19)32-11-15-3-4-15/h5-8,10,12,14-15,25H,3-4,9,11,30H2,1-2H3,(H2,31,33)/b19-13?,32-24+.
What are the key properties of 16-(1-aminoethylidene)-17-(cyclopropylmethylimino)-12-(difluoromethyl)-6-fluoro-3-methyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,18(22),19-octaen-21-amine?
16-(1-aminoethylidene)-17-(cyclopropylmethylimino)-12-(difluoromethyl)-6-fluoro-3-methyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,18(22),19-octaen-21-amine has a molecular weight of 496.54 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(1-aminoethylidene)-17-(cyclopropylmethylimino)-12-(difluoromethyl)-6-fluoro-3-methyl-2-oxa-10,11,20-triazatetracyclo[16.3.1.04,9.010,14]docosa-1(21),4(9),5,7,11,13,18(22),19-octaen-21-amine is sourced from PubChem (CID 163631080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).