11-amino-3,23-difluoro-5-hydroxy-8-methyl-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(26),2(7),3,5,14(19),15,17,22,24-nonaen-21-one

C25H24F2N4O2 — CID 136659988

IUPAC11-amino-3,23-difluoro-5-hydroxy-8-methyl-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(26),2(7),3,5,14(19),15,17,22,24-nonaen-21-one
SMILESCC1c2cc(O)cc(F)c2-c2ccc(F)c(n2)C(=O)Nc2cnccc2C2CC(N)CC1C2
InChIInChI=1S/C25H24F2N4O2/c1-12-13-6-14(8-15(28)7-13)17-4-5-29-11-22(17)31-25(33)24-19(26)2-3-21(30-24)23-18(12)9-16(32)10-20(23)27/h2-5,9-15,32H,6-8,28H2,1H3,(H,31,33)
InChIKeyOGTAWJJPXHTKPY-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.71
Rot. Bonds

About 11-amino-3,23-difluoro-5-hydroxy-8-methyl-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(26),2(7),3,5,14(19),15,17,22,24-nonaen-21-one

11-amino-3,23-difluoro-5-hydroxy-8-methyl-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(26),2(7),3,5,14(19),15,17,22,24-nonaen-21-one (PubChem CID 136659988) has the molecular formula C25H24F2N4O2 and a molecular weight of 450.49 g/mol. Its IUPAC name is 11-amino-3,23-difluoro-5-hydroxy-8-methyl-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(26),2(7),3,5,14(19),15,17,22,24-nonaen-21-one.

Molecular Properties

Compound Name11-amino-3,23-difluoro-5-hydroxy-8-methyl-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(26),2(7),3,5,14(19),15,17,22,24-nonaen-21-one
PubChem CID136659988
Molecular FormulaC25H24F2N4O2
Molecular Weight450.49 g/mol
Exact Mass450.19
IUPAC Name11-amino-3,23-difluoro-5-hydroxy-8-methyl-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(26),2(7),3,5,14(19),15,17,22,24-nonaen-21-one
SMILESCC1c2cc(O)cc(F)c2-c2ccc(F)c(n2)C(=O)Nc2cnccc2C2CC(N)CC1C2
InChIInChI=1S/C25H24F2N4O2/c1-12-13-6-14(8-15(28)7-13)17-4-5-29-11-22(17)31-25(33)24-19(26)2-3-21(30-24)23-18(12)9-16(32)10-20(23)27/h2-5,9-15,32H,6-8,28H2,1H3,(H,31,33)
InChIKeyOGTAWJJPXHTKPY-UHFFFAOYSA-N
XLogP4.71
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 11-amino-3,23-difluoro-5-hydroxy-8-methyl-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(26),2(7),3,5,14(19),15,17,22,24-nonaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-amino-3,23-difluoro-5-hydroxy-8-methyl-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(26),2(7),3,5,14(19),15,17,22,24-nonaen-21-one?
The IUPAC name of 11-amino-3,23-difluoro-5-hydroxy-8-methyl-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(26),2(7),3,5,14(19),15,17,22,24-nonaen-21-one (CID 136659988) is 11-amino-3,23-difluoro-5-hydroxy-8-methyl-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(26),2(7),3,5,14(19),15,17,22,24-nonaen-21-one.
What is the SMILES notation for 11-amino-3,23-difluoro-5-hydroxy-8-methyl-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(26),2(7),3,5,14(19),15,17,22,24-nonaen-21-one?
The canonical SMILES for 11-amino-3,23-difluoro-5-hydroxy-8-methyl-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(26),2(7),3,5,14(19),15,17,22,24-nonaen-21-one is CC1c2cc(O)cc(F)c2-c2ccc(F)c(n2)C(=O)Nc2cnccc2C2CC(N)CC1C2.
What is the InChIKey of 11-amino-3,23-difluoro-5-hydroxy-8-methyl-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(26),2(7),3,5,14(19),15,17,22,24-nonaen-21-one?
The InChIKey is OGTAWJJPXHTKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2/c1-12-13-6-14(8-15(28)7-13)17-4-5-29-11-22(17)31-25(33)24-19(26)2-3-21(30-24)23-18(12)9-16(32)10-20(23)27/h2-5,9-15,32H,6-8,28H2,1H3,(H,31,33).
What are the key properties of 11-amino-3,23-difluoro-5-hydroxy-8-methyl-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(26),2(7),3,5,14(19),15,17,22,24-nonaen-21-one?
11-amino-3,23-difluoro-5-hydroxy-8-methyl-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(26),2(7),3,5,14(19),15,17,22,24-nonaen-21-one has a molecular weight of 450.49 g/mol, XLogP of 4.71, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-3,23-difluoro-5-hydroxy-8-methyl-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(26),2(7),3,5,14(19),15,17,22,24-nonaen-21-one is sourced from PubChem (CID 136659988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).