9-(3-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C27H21FN4O2 — CID 46265613

IUPAC9-(3-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1cccc(F)c1)Nc1ccccc1-3
InChIInChI=1S/C27H21FN4O2/c1-30-24-21(26(33)31(2)27(30)34)23(16-9-4-3-5-10-16)32-20-14-7-6-13-19(20)29-22(25(24)32)17-11-8-12-18(28)15-17/h3-15,22,29H,1-2H3
InChIKeyBSTBRUVQBSIKEK-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.35
Rot. Bonds2

About 9-(3-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

9-(3-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 46265613) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 9-(3-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name9-(3-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID46265613
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name9-(3-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1cccc(F)c1)Nc1ccccc1-3
InChIInChI=1S/C27H21FN4O2/c1-30-24-21(26(33)31(2)27(30)34)23(16-9-4-3-5-10-16)32-20-14-7-6-13-19(20)29-22(25(24)32)17-11-8-12-18(28)15-17/h3-15,22,29H,1-2H3
InChIKeyBSTBRUVQBSIKEK-UHFFFAOYSA-N
XLogP4.35
TPSA60.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-(3-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of 9-(3-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 46265613) is 9-(3-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for 9-(3-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for 9-(3-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1cccc(F)c1)Nc1ccccc1-3.
What is the InChIKey of 9-(3-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is BSTBRUVQBSIKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c1-30-24-21(26(33)31(2)27(30)34)23(16-9-4-3-5-10-16)32-20-14-7-6-13-19(20)29-22(25(24)32)17-11-8-12-18(28)15-17/h3-15,22,29H,1-2H3.
What are the key properties of 9-(3-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
9-(3-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 452.49 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 46265613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).