17-(4-fluoroanilino)-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

C24H14FN3O — CID 72708714

IUPAC17-(4-fluoroanilino)-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(Nc4ccc(F)cc4)ccc(c32)c2nc3ccccc3n12
InChIInChI=1S/C24H14FN3O/c25-14-8-10-15(11-9-14)26-19-13-12-17-22-16(19)4-3-5-18(22)24(29)28-21-7-2-1-6-20(21)27-23(17)28/h1-13,26H
InChIKeyCPLIWPHRBJVANP-UHFFFAOYSA-N
MW379.39 g/mol
LogP5.47
Rot. Bonds2

About 17-(4-fluoroanilino)-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-(4-fluoroanilino)-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 72708714) has the molecular formula C24H14FN3O and a molecular weight of 379.39 g/mol. Its IUPAC name is 17-(4-fluoroanilino)-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-(4-fluoroanilino)-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 CID72708714
Molecular FormulaC24H14FN3O
Molecular Weight379.39 g/mol
Exact Mass379.11
IUPAC Name17-(4-fluoroanilino)-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(Nc4ccc(F)cc4)ccc(c32)c2nc3ccccc3n12
InChIInChI=1S/C24H14FN3O/c25-14-8-10-15(11-9-14)26-19-13-12-17-22-16(19)4-3-5-18(22)24(29)28-21-7-2-1-6-20(21)27-23(17)28/h1-13,26H
InChIKeyCPLIWPHRBJVANP-UHFFFAOYSA-N
XLogP5.47
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.39
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 17-(4-fluoroanilino)-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-(4-fluoroanilino)-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-(4-fluoroanilino)-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 72708714) is 17-(4-fluoroanilino)-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-(4-fluoroanilino)-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-(4-fluoroanilino)-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(Nc4ccc(F)cc4)ccc(c32)c2nc3ccccc3n12.
What is the InChIKey of 17-(4-fluoroanilino)-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 CPLIWPHRBJVANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14FN3O/c25-14-8-10-15(11-9-14)26-19-13-12-17-22-16(19)4-3-5-18(22)24(29)28-21-7-2-1-6-20(21)27-23(17)28/h1-13,26H.
What are the key properties of 17-(4-fluoroanilino)-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-(4-fluoroanilino)-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 379.39 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-fluoroanilino)-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 72708714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).