1-[2-(7,7-difluoro-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)-3-methylbutanoyl]azetidine-3-carbonitrile;1-[3-methyl-2-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile

C75H60F2N24O7 — CID 159733177

IUPAC1-[2-(7,7-difluoro-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)-3-methylbutanoyl]azetidine-3-carbonitrile;1-[3-methyl-2-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile
SMILESCC(C)C(C(=O)N1CC(C#N)C1)n1nc2c(n1)-c1ccnc3c1C(=CC3)C2=O.CC(C)C(C(=O)N1CC(C#N)C1)n1nc2c(n1)C(F)(F)C1=CCc3nccc-2c31.N#CC1CN(C(=O)C2(n3nc4c(n3)-c3ccnc5c3C(=CC5)C4=O)CC2)C1.N#CC1CN(C(=O)n2nc3c(n2)-c2ccnc4c2C(=CC4)C3=O)C1
InChIInChI=1S/C20H18F2N6O.C20H18N6O2.C19H14N6O2.C16H10N6O2/c1-10(2)17(19(29)27-8-11(7-23)9-27)28-25-16-12-5-6-24-14-4-3-13(15(12)14)20(21,22)18(16)26-28;1-10(2)18(20(28)25-8-11(7-21)9-25)26-23-16-12-5-6-22-14-4-3-13(15(12)14)19(27)17(16)24-26;20-7-10-8-24(9-10)18(27)19(4-5-19)25-22-15-11-3-6-21-13-2-1-12(14(11)13)17(26)16(15)23-25;17-5-8-6-21(7-8)16(24)22-19-13-9-3-4-18-11-2-1-10(12(9)11)15(23)14(13)20-22/h3,5-6,10-11,17H,4,8-9H2,1-2H3;3,5-6,10-11,18H,4,8-9H2,1-2H3;1,3,6,10H,2,4-5,8-9H2;1,3-4,8H,2,6-7H2
InChIKeyNBMPJTPBPHJRAT-UHFFFAOYSA-N
MW1447.46 g/mol
LogP6.07
Rot. Bonds8

About 1-[2-(7,7-difluoro-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)-3-methylbutanoyl]azetidine-3-carbonitrile;1-[3-methyl-2-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile

1-[2-(7,7-difluoro-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)-3-methylbutanoyl]azetidine-3-carbonitrile;1-[3-methyl-2-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile (PubChem CID 159733177) has the molecular formula C75H60F2N24O7 and a molecular weight of 1447.46 g/mol. Its IUPAC name is 1-[2-(7,7-difluoro-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)-3-methylbutanoyl]azetidine-3-carbonitrile;1-[3-methyl-2-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(7,7-difluoro-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)-3-methylbutanoyl]azetidine-3-carbonitrile;1-[3-methyl-2-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile
PubChem CID159733177
Molecular FormulaC75H60F2N24O7
Molecular Weight1447.46 g/mol
Exact Mass1446.50
IUPAC Name1-[2-(7,7-difluoro-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)-3-methylbutanoyl]azetidine-3-carbonitrile;1-[3-methyl-2-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile
SMILESCC(C)C(C(=O)N1CC(C#N)C1)n1nc2c(n1)-c1ccnc3c1C(=CC3)C2=O.CC(C)C(C(=O)N1CC(C#N)C1)n1nc2c(n1)C(F)(F)C1=CCc3nccc-2c31.N#CC1CN(C(=O)C2(n3nc4c(n3)-c3ccnc5c3C(=CC5)C4=O)CC2)C1.N#CC1CN(C(=O)n2nc3c(n2)-c2ccnc4c2C(=CC4)C3=O)C1
InChIInChI=1S/C20H18F2N6O.C20H18N6O2.C19H14N6O2.C16H10N6O2/c1-10(2)17(19(29)27-8-11(7-23)9-27)28-25-16-12-5-6-24-14-4-3-13(15(12)14)20(21,22)18(16)26-28;1-10(2)18(20(28)25-8-11(7-21)9-25)26-23-16-12-5-6-22-14-4-3-13(15(12)14)19(27)17(16)24-26;20-7-10-8-24(9-10)18(27)19(4-5-19)25-22-15-11-3-6-21-13-2-1-12(14(11)13)17(26)16(15)23-25;17-5-8-6-21(7-8)16(24)22-19-13-9-3-4-18-11-2-1-10(12(9)11)15(23)14(13)20-22/h3,5-6,10-11,17H,4,8-9H2,1-2H3;3,5-6,10-11,18H,4,8-9H2,1-2H3;1,3,6,10H,2,4-5,8-9H2;1,3-4,8H,2,6-7H2
InChIKeyNBMPJTPBPHJRAT-UHFFFAOYSA-N
XLogP6.07
TPSA402.01 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds8
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001447.46
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Analyze 1-[2-(7,7-difluoro-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)-3-methylbutanoyl]azetidine-3-carbonitrile;1-[3-methyl-2-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(7,7-difluoro-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)-3-methylbutanoyl]azetidine-3-carbonitrile;1-[3-methyl-2-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[2-(7,7-difluoro-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)-3-methylbutanoyl]azetidine-3-carbonitrile;1-[3-methyl-2-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile (CID 159733177) is 1-[2-(7,7-difluoro-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)-3-methylbutanoyl]azetidine-3-carbonitrile;1-[3-methyl-2-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[2-(7,7-difluoro-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)-3-methylbutanoyl]azetidine-3-carbonitrile;1-[3-methyl-2-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[2-(7,7-difluoro-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)-3-methylbutanoyl]azetidine-3-carbonitrile;1-[3-methyl-2-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile is CC(C)C(C(=O)N1CC(C#N)C1)n1nc2c(n1)-c1ccnc3c1C(=CC3)C2=O.CC(C)C(C(=O)N1CC(C#N)C1)n1nc2c(n1)C(F)(F)C1=CCc3nccc-2c31.N#CC1CN(C(=O)C2(n3nc4c(n3)-c3ccnc5c3C(=CC5)C4=O)CC2)C1.N#CC1CN(C(=O)n2nc3c(n2)-c2ccnc4c2C(=CC4)C3=O)C1.
What is the InChIKey of 1-[2-(7,7-difluoro-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)-3-methylbutanoyl]azetidine-3-carbonitrile;1-[3-methyl-2-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile?
The InChIKey is NBMPJTPBPHJRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O.C20H18N6O2.C19H14N6O2.C16H10N6O2/c1-10(2)17(19(29)27-8-11(7-23)9-27)28-25-16-12-5-6-24-14-4-3-13(15(12)14)20(21,22)18(16)26-28;1-10(2)18(20(28)25-8-11(7-21)9-25)26-23-16-12-5-6-22-14-4-3-13(15(12)14)19(27)17(16)24-26;20-7-10-8-24(9-10)18(27)19(4-5-19)25-22-15-11-3-6-21-13-2-1-12(14(11)13)17(26)16(15)23-25;17-5-8-6-21(7-8)16(24)22-19-13-9-3-4-18-11-2-1-10(12(9)11)15(23)14(13)20-22/h3,5-6,10-11,17H,4,8-9H2,1-2H3;3,5-6,10-11,18H,4,8-9H2,1-2H3;1,3,6,10H,2,4-5,8-9H2;1,3-4,8H,2,6-7H2.
What are the key properties of 1-[2-(7,7-difluoro-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)-3-methylbutanoyl]azetidine-3-carbonitrile;1-[3-methyl-2-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile?
1-[2-(7,7-difluoro-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)-3-methylbutanoyl]azetidine-3-carbonitrile;1-[3-methyl-2-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile has a molecular weight of 1447.46 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7,7-difluoro-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)-3-methylbutanoyl]azetidine-3-carbonitrile;1-[3-methyl-2-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 159733177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).