(2-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 102359324

IUPAC(2-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)Oc2ccccc2F)c1-c1ccc2c(c1)CN1CN2Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C29H22FN3O4/c1-18-5-4-6-23(29(34)37-27-8-3-2-7-24(27)30)28(18)19-9-11-25-20(13-19)15-31-17-32(25)16-21-14-22(33(35)36)10-12-26(21)31/h2-14H,15-17H2,1H3
InChIKeyLOOHVGBRVKUFMK-UHFFFAOYSA-N
MW495.51 g/mol
LogP6.23
Rot. Bonds4

About (2-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

(2-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 102359324) has the molecular formula C29H22FN3O4 and a molecular weight of 495.51 g/mol. Its IUPAC name is (2-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(2-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 CID102359324
Molecular FormulaC29H22FN3O4
Molecular Weight495.51 g/mol
Exact Mass495.16
IUPAC Name(2-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)Oc2ccccc2F)c1-c1ccc2c(c1)CN1CN2Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C29H22FN3O4/c1-18-5-4-6-23(29(34)37-27-8-3-2-7-24(27)30)28(18)19-9-11-25-20(13-19)15-31-17-32(25)16-21-14-22(33(35)36)10-12-26(21)31/h2-14H,15-17H2,1H3
InChIKeyLOOHVGBRVKUFMK-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 (2-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 (2-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 (2-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 102359324) is (2-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 (2-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 (2-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)Oc2ccccc2F)c1-c1ccc2c(c1)CN1CN2Cc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (2-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 LOOHVGBRVKUFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O4/c1-18-5-4-6-23(29(34)37-27-8-3-2-7-24(27)30)28(18)19-9-11-25-20(13-19)15-31-17-32(25)16-21-14-22(33(35)36)10-12-26(21)31/h2-14H,15-17H2,1H3.
What are the key properties of (2-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?
(2-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 (2-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 102359324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).