5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-6-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione

C27H18BrF3N4O5 — CID 118056403

IUPAC5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-6-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione
SMILESCOc1cccc(-n2c(=O)c3c(CBr)c(-c4ccc([N+](=O)[O-])cc4)cn3n(Cc3c(F)cccc3F)c2=O)c1F
InChIInChI=1S/C27H18BrF3N4O5/c1-40-23-7-3-6-22(24(23)31)34-26(36)25-17(12-28)18(15-8-10-16(11-9-15)35(38)39)13-32(25)33(27(34)37)14-19-20(29)4-2-5-21(19)30/h2-11,13H,12,14H2,1H3
InChIKeyRVISMBKDXOBAIP-UHFFFAOYSA-N
MW615.36 g/mol
LogP5.20
Rot. Bonds7

About 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-6-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione

5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-6-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione (PubChem CID 118056403) has the molecular formula C27H18BrF3N4O5 and a molecular weight of 615.36 g/mol. Its IUPAC name is 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-6-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione.

Molecular Properties

Compound Name5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-6-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione
PubChem CID118056403
Molecular FormulaC27H18BrF3N4O5
Molecular Weight615.36 g/mol
Exact Mass614.04
IUPAC Name5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-6-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione
SMILESCOc1cccc(-n2c(=O)c3c(CBr)c(-c4ccc([N+](=O)[O-])cc4)cn3n(Cc3c(F)cccc3F)c2=O)c1F
InChIInChI=1S/C27H18BrF3N4O5/c1-40-23-7-3-6-22(24(23)31)34-26(36)25-17(12-28)18(15-8-10-16(11-9-15)35(38)39)13-32(25)33(27(34)37)14-19-20(29)4-2-5-21(19)30/h2-11,13H,12,14H2,1H3
InChIKeyRVISMBKDXOBAIP-UHFFFAOYSA-N
XLogP5.20
TPSA100.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.36
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-6-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione?
The IUPAC name of 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-6-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione (CID 118056403) is 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-6-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione.
What is the SMILES notation for 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-6-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione?
The canonical SMILES for 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-6-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione is COc1cccc(-n2c(=O)c3c(CBr)c(-c4ccc([N+](=O)[O-])cc4)cn3n(Cc3c(F)cccc3F)c2=O)c1F.
What is the InChIKey of 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-6-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione?
The InChIKey is RVISMBKDXOBAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrF3N4O5/c1-40-23-7-3-6-22(24(23)31)34-26(36)25-17(12-28)18(15-8-10-16(11-9-15)35(38)39)13-32(25)33(27(34)37)14-19-20(29)4-2-5-21(19)30/h2-11,13H,12,14H2,1H3.
What are the key properties of 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-6-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione?
5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-6-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione has a molecular weight of 615.36 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)-6-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione is sourced from PubChem (CID 118056403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).