17-(2,6-difluoroanilino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one

C24H13F2N3O — CID 72708787

IUPAC17-(2,6-difluoroanilino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
SMILESO=c1c2cccc3c(Nc4c(F)cccc4F)ccc(c32)c2nc3ccccc3n12
InChIInChI=1S/C24H13F2N3O/c25-16-7-4-8-17(26)22(16)27-18-12-11-14-21-13(18)5-3-6-15(21)24(30)29-20-10-2-1-9-19(20)28-23(14)29/h1-12,27H
InChIKeyLHAOXMBFDJUINK-UHFFFAOYSA-N
MW397.38 g/mol
LogP5.61
Rot. Bonds2

About 17-(2,6-difluoroanilino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one

17-(2,6-difluoroanilino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one (PubChem CID 72708787) has the molecular formula C24H13F2N3O and a molecular weight of 397.38 g/mol. Its IUPAC name is 17-(2,6-difluoroanilino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one.

Molecular Properties

Compound Name17-(2,6-difluoroanilino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
PubChem CID72708787
Molecular FormulaC24H13F2N3O
Molecular Weight397.38 g/mol
Exact Mass397.10
IUPAC Name17-(2,6-difluoroanilino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
SMILESO=c1c2cccc3c(Nc4c(F)cccc4F)ccc(c32)c2nc3ccccc3n12
InChIInChI=1S/C24H13F2N3O/c25-16-7-4-8-17(26)22(16)27-18-12-11-14-21-13(18)5-3-6-15(21)24(30)29-20-10-2-1-9-19(20)28-23(14)29/h1-12,27H
InChIKeyLHAOXMBFDJUINK-UHFFFAOYSA-N
XLogP5.61
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.38
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 17-(2,6-difluoroanilino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(2,6-difluoroanilino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
The IUPAC name of 17-(2,6-difluoroanilino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one (CID 72708787) is 17-(2,6-difluoroanilino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one.
What is the SMILES notation for 17-(2,6-difluoroanilino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
The canonical SMILES for 17-(2,6-difluoroanilino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one is O=c1c2cccc3c(Nc4c(F)cccc4F)ccc(c32)c2nc3ccccc3n12.
What is the InChIKey of 17-(2,6-difluoroanilino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
The InChIKey is LHAOXMBFDJUINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F2N3O/c25-16-7-4-8-17(26)22(16)27-18-12-11-14-21-13(18)5-3-6-15(21)24(30)29-20-10-2-1-9-19(20)28-23(14)29/h1-12,27H.
What are the key properties of 17-(2,6-difluoroanilino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one?
17-(2,6-difluoroanilino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one has a molecular weight of 397.38 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,6-difluoroanilino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one is sourced from PubChem (CID 72708787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).