10-(2-fluorophenyl)-4-methyl-12-(naphthalen-2-ylamino)-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-13-one

C28H23FN4O — CID 10366496

IUPAC10-(2-fluorophenyl)-4-methyl-12-(naphthalen-2-ylamino)-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-13-one
SMILESCN1CCN2C(=O)C(Nc3ccc4ccccc4c3)N=C(c3ccccc3F)c3cccc1c32
InChIInChI=1S/C28H23FN4O/c1-32-15-16-33-26-22(10-6-12-24(26)32)25(21-9-4-5-11-23(21)29)31-27(28(33)34)30-20-14-13-18-7-2-3-8-19(18)17-20/h2-14,17,27,30H,15-16H2,1H3
InChIKeyMKHRVVIDYRTNND-UHFFFAOYSA-N
MW450.52 g/mol
LogP5.05
Rot. Bonds3

About 10-(2-fluorophenyl)-4-methyl-12-(naphthalen-2-ylamino)-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-13-one

10-(2-fluorophenyl)-4-methyl-12-(naphthalen-2-ylamino)-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-13-one (PubChem CID 10366496) has the molecular formula C28H23FN4O and a molecular weight of 450.52 g/mol. Its IUPAC name is 10-(2-fluorophenyl)-4-methyl-12-(naphthalen-2-ylamino)-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-13-one.

Molecular Properties

Compound Name10-(2-fluorophenyl)-4-methyl-12-(naphthalen-2-ylamino)-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-13-one
PubChem CID10366496
Molecular FormulaC28H23FN4O
Molecular Weight450.52 g/mol
Exact Mass450.19
IUPAC Name10-(2-fluorophenyl)-4-methyl-12-(naphthalen-2-ylamino)-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-13-one
SMILESCN1CCN2C(=O)C(Nc3ccc4ccccc4c3)N=C(c3ccccc3F)c3cccc1c32
InChIInChI=1S/C28H23FN4O/c1-32-15-16-33-26-22(10-6-12-24(26)32)25(21-9-4-5-11-23(21)29)31-27(28(33)34)30-20-14-13-18-7-2-3-8-19(18)17-20/h2-14,17,27,30H,15-16H2,1H3
InChIKeyMKHRVVIDYRTNND-UHFFFAOYSA-N
XLogP5.05
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10-(2-fluorophenyl)-4-methyl-12-(naphthalen-2-ylamino)-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2-fluorophenyl)-4-methyl-12-(naphthalen-2-ylamino)-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-13-one?
The IUPAC name of 10-(2-fluorophenyl)-4-methyl-12-(naphthalen-2-ylamino)-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-13-one (CID 10366496) is 10-(2-fluorophenyl)-4-methyl-12-(naphthalen-2-ylamino)-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-13-one.
What is the SMILES notation for 10-(2-fluorophenyl)-4-methyl-12-(naphthalen-2-ylamino)-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-13-one?
The canonical SMILES for 10-(2-fluorophenyl)-4-methyl-12-(naphthalen-2-ylamino)-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-13-one is CN1CCN2C(=O)C(Nc3ccc4ccccc4c3)N=C(c3ccccc3F)c3cccc1c32.
What is the InChIKey of 10-(2-fluorophenyl)-4-methyl-12-(naphthalen-2-ylamino)-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-13-one?
The InChIKey is MKHRVVIDYRTNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O/c1-32-15-16-33-26-22(10-6-12-24(26)32)25(21-9-4-5-11-23(21)29)31-27(28(33)34)30-20-14-13-18-7-2-3-8-19(18)17-20/h2-14,17,27,30H,15-16H2,1H3.
What are the key properties of 10-(2-fluorophenyl)-4-methyl-12-(naphthalen-2-ylamino)-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-13-one?
10-(2-fluorophenyl)-4-methyl-12-(naphthalen-2-ylamino)-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-13-one has a molecular weight of 450.52 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-fluorophenyl)-4-methyl-12-(naphthalen-2-ylamino)-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-13-one is sourced from PubChem (CID 10366496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).