11-bromo-12-fluoro-2-[(4-methoxyphenyl)methyl]-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-one

C18H14BrFN4O2 — CID 168957436

IUPAC11-bromo-12-fluoro-2-[(4-methoxyphenyl)methyl]-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-one
SMILESCOc1ccc(Cn2c(=O)nc3c4c(cc(Br)c(F)c42)NC(C)=N3)cc1
InChIInChI=1S/C18H14BrFN4O2/c1-9-21-13-7-12(19)15(20)16-14(13)17(22-9)23-18(25)24(16)8-10-3-5-11(26-2)6-4-10/h3-7H,8H2,1-2H3,(H,21,22,23,25)
InChIKeyBVCGSCMKTUPQRU-UHFFFAOYSA-N
MW417.24 g/mol
LogP3.83
Rot. Bonds3

About 11-bromo-12-fluoro-2-[(4-methoxyphenyl)methyl]-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-one

11-bromo-12-fluoro-2-[(4-methoxyphenyl)methyl]-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-one (PubChem CID 168957436) has the molecular formula C18H14BrFN4O2 and a molecular weight of 417.24 g/mol. Its IUPAC name is 11-bromo-12-fluoro-2-[(4-methoxyphenyl)methyl]-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-one.

Molecular Properties

Compound Name11-bromo-12-fluoro-2-[(4-methoxyphenyl)methyl]-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-one
PubChem CID168957436
Molecular FormulaC18H14BrFN4O2
Molecular Weight417.24 g/mol
Exact Mass416.03
IUPAC Name11-bromo-12-fluoro-2-[(4-methoxyphenyl)methyl]-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-one
SMILESCOc1ccc(Cn2c(=O)nc3c4c(cc(Br)c(F)c42)NC(C)=N3)cc1
InChIInChI=1S/C18H14BrFN4O2/c1-9-21-13-7-12(19)15(20)16-14(13)17(22-9)23-18(25)24(16)8-10-3-5-11(26-2)6-4-10/h3-7H,8H2,1-2H3,(H,21,22,23,25)
InChIKeyBVCGSCMKTUPQRU-UHFFFAOYSA-N
XLogP3.83
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.24
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-12-fluoro-2-[(4-methoxyphenyl)methyl]-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-one?
The IUPAC name of 11-bromo-12-fluoro-2-[(4-methoxyphenyl)methyl]-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-one (CID 168957436) is 11-bromo-12-fluoro-2-[(4-methoxyphenyl)methyl]-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-one.
What is the SMILES notation for 11-bromo-12-fluoro-2-[(4-methoxyphenyl)methyl]-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-one?
The canonical SMILES for 11-bromo-12-fluoro-2-[(4-methoxyphenyl)methyl]-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-one is COc1ccc(Cn2c(=O)nc3c4c(cc(Br)c(F)c42)NC(C)=N3)cc1.
What is the InChIKey of 11-bromo-12-fluoro-2-[(4-methoxyphenyl)methyl]-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-one?
The InChIKey is BVCGSCMKTUPQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN4O2/c1-9-21-13-7-12(19)15(20)16-14(13)17(22-9)23-18(25)24(16)8-10-3-5-11(26-2)6-4-10/h3-7H,8H2,1-2H3,(H,21,22,23,25).
What are the key properties of 11-bromo-12-fluoro-2-[(4-methoxyphenyl)methyl]-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-one?
11-bromo-12-fluoro-2-[(4-methoxyphenyl)methyl]-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-one has a molecular weight of 417.24 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-12-fluoro-2-[(4-methoxyphenyl)methyl]-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(13),4,6,9,11-pentaen-3-one is sourced from PubChem (CID 168957436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).