11-amino-3,25-difluoro-5-hydroxy-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(25),2(7),3,5,14(19),15,17,22(26),23-nonaen-21-one

C24H22F2N4O2 — CID 136648409

IUPAC11-amino-3,25-difluoro-5-hydroxy-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(25),2(7),3,5,14(19),15,17,22(26),23-nonaen-21-one
SMILESNC1CC2Cc3cc(O)cc(F)c3-c3nc(ccc3F)C(=O)Nc3cnccc3C(C1)C2
InChIInChI=1S/C24H22F2N4O2/c25-18-1-2-20-24(32)30-21-11-28-4-3-17(21)13-5-12(7-15(27)8-13)6-14-9-16(31)10-19(26)22(14)23(18)29-20/h1-4,9-13,15,31H,5-8,27H2,(H,30,32)
InChIKeyNXUDKBKAVRUSFL-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.15
Rot. Bonds

About 11-amino-3,25-difluoro-5-hydroxy-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(25),2(7),3,5,14(19),15,17,22(26),23-nonaen-21-one

11-amino-3,25-difluoro-5-hydroxy-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(25),2(7),3,5,14(19),15,17,22(26),23-nonaen-21-one (PubChem CID 136648409) has the molecular formula C24H22F2N4O2 and a molecular weight of 436.46 g/mol. Its IUPAC name is 11-amino-3,25-difluoro-5-hydroxy-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(25),2(7),3,5,14(19),15,17,22(26),23-nonaen-21-one.

Molecular Properties

Compound Name11-amino-3,25-difluoro-5-hydroxy-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(25),2(7),3,5,14(19),15,17,22(26),23-nonaen-21-one
PubChem CID136648409
Molecular FormulaC24H22F2N4O2
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Name11-amino-3,25-difluoro-5-hydroxy-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(25),2(7),3,5,14(19),15,17,22(26),23-nonaen-21-one
SMILESNC1CC2Cc3cc(O)cc(F)c3-c3nc(ccc3F)C(=O)Nc3cnccc3C(C1)C2
InChIInChI=1S/C24H22F2N4O2/c25-18-1-2-20-24(32)30-21-11-28-4-3-17(21)13-5-12(7-15(27)8-13)6-14-9-16(31)10-19(26)22(14)23(18)29-20/h1-4,9-13,15,31H,5-8,27H2,(H,30,32)
InChIKeyNXUDKBKAVRUSFL-UHFFFAOYSA-N
XLogP4.15
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 11-amino-3,25-difluoro-5-hydroxy-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(25),2(7),3,5,14(19),15,17,22(26),23-nonaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-amino-3,25-difluoro-5-hydroxy-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(25),2(7),3,5,14(19),15,17,22(26),23-nonaen-21-one?
The IUPAC name of 11-amino-3,25-difluoro-5-hydroxy-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(25),2(7),3,5,14(19),15,17,22(26),23-nonaen-21-one (CID 136648409) is 11-amino-3,25-difluoro-5-hydroxy-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(25),2(7),3,5,14(19),15,17,22(26),23-nonaen-21-one.
What is the SMILES notation for 11-amino-3,25-difluoro-5-hydroxy-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(25),2(7),3,5,14(19),15,17,22(26),23-nonaen-21-one?
The canonical SMILES for 11-amino-3,25-difluoro-5-hydroxy-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(25),2(7),3,5,14(19),15,17,22(26),23-nonaen-21-one is NC1CC2Cc3cc(O)cc(F)c3-c3nc(ccc3F)C(=O)Nc3cnccc3C(C1)C2.
What is the InChIKey of 11-amino-3,25-difluoro-5-hydroxy-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(25),2(7),3,5,14(19),15,17,22(26),23-nonaen-21-one?
The InChIKey is NXUDKBKAVRUSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O2/c25-18-1-2-20-24(32)30-21-11-28-4-3-17(21)13-5-12(7-15(27)8-13)6-14-9-16(31)10-19(26)22(14)23(18)29-20/h1-4,9-13,15,31H,5-8,27H2,(H,30,32).
What are the key properties of 11-amino-3,25-difluoro-5-hydroxy-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(25),2(7),3,5,14(19),15,17,22(26),23-nonaen-21-one?
11-amino-3,25-difluoro-5-hydroxy-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(25),2(7),3,5,14(19),15,17,22(26),23-nonaen-21-one has a molecular weight of 436.46 g/mol, XLogP of 4.15, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-3,25-difluoro-5-hydroxy-17,20,26-triazapentacyclo[20.3.1.19,13.02,7.014,19]heptacosa-1(25),2(7),3,5,14(19),15,17,22(26),23-nonaen-21-one is sourced from PubChem (CID 136648409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).