(3-fluorophenyl) 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate

C29H22FN3O4 — CID 102359323

IUPAC(3-fluorophenyl) 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate
SMILESCc1cccc(C(=O)Oc2cccc(F)c2)c1-c1ccc2c(c1)CN1CN2Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C29H22FN3O4/c1-18-4-2-7-25(29(34)37-24-6-3-5-22(30)14-24)28(18)19-8-10-26-20(12-19)15-31-17-32(26)16-21-13-23(33(35)36)9-11-27(21)31/h2-14H,15-17H2,1H3
InChIKeyRNDIJLJAFFKSMS-UHFFFAOYSA-N
MW495.51 g/mol
LogP6.23
Rot. Bonds4

About (3-fluorophenyl) 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate

(3-fluorophenyl) 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate (PubChem CID 102359323) has the molecular formula C29H22FN3O4 and a molecular weight of 495.51 g/mol. Its IUPAC name is (3-fluorophenyl) 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate.

Molecular Properties

Compound Name(3-fluorophenyl) 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate
PubChem CID102359323
Molecular FormulaC29H22FN3O4
Molecular Weight495.51 g/mol
Exact Mass495.16
IUPAC Name(3-fluorophenyl) 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate
SMILESCc1cccc(C(=O)Oc2cccc(F)c2)c1-c1ccc2c(c1)CN1CN2Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C29H22FN3O4/c1-18-4-2-7-25(29(34)37-24-6-3-5-22(30)14-24)28(18)19-8-10-26-20(12-19)15-31-17-32(26)16-21-13-23(33(35)36)9-11-27(21)31/h2-14H,15-17H2,1H3
InChIKeyRNDIJLJAFFKSMS-UHFFFAOYSA-N
XLogP6.23
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3-fluorophenyl) 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
The IUPAC name of (3-fluorophenyl) 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate (CID 102359323) is (3-fluorophenyl) 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate.
What is the SMILES notation for (3-fluorophenyl) 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
The canonical SMILES for (3-fluorophenyl) 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate is Cc1cccc(C(=O)Oc2cccc(F)c2)c1-c1ccc2c(c1)CN1CN2Cc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (3-fluorophenyl) 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
The InChIKey is RNDIJLJAFFKSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O4/c1-18-4-2-7-25(29(34)37-24-6-3-5-22(30)14-24)28(18)19-8-10-26-20(12-19)15-31-17-32(26)16-21-13-23(33(35)36)9-11-27(21)31/h2-14H,15-17H2,1H3.
What are the key properties of (3-fluorophenyl) 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
(3-fluorophenyl) 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate has a molecular weight of 495.51 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 3-methyl-2-(13-nitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate is sourced from PubChem (CID 102359323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).