(11R)-N-(3-bromo-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C18H18BrF2N5O2 — CID 167713190

IUPAC(11R)-N-(3-bromo-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1C[C@@H](F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Br)c1)CC3
InChIInChI=1S/C18H18BrF2N5O2/c1-24-7-10(20)8-26-16(17(24)27)12-9-25(5-4-15(12)23-26)18(28)22-11-2-3-14(21)13(19)6-11/h2-3,6,10H,4-5,7-9H2,1H3,(H,22,28)/t10-/m1/s1
InChIKeyHKVGNSIAARSCKF-SNVBAGLBSA-N
MW454.28 g/mol
LogP2.80
Rot. Bonds1

About (11R)-N-(3-bromo-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(11R)-N-(3-bromo-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 167713190) has the molecular formula C18H18BrF2N5O2 and a molecular weight of 454.28 g/mol. Its IUPAC name is (11R)-N-(3-bromo-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(11R)-N-(3-bromo-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID167713190
Molecular FormulaC18H18BrF2N5O2
Molecular Weight454.28 g/mol
Exact Mass453.06
IUPAC Name(11R)-N-(3-bromo-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1C[C@@H](F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Br)c1)CC3
InChIInChI=1S/C18H18BrF2N5O2/c1-24-7-10(20)8-26-16(17(24)27)12-9-25(5-4-15(12)23-26)18(28)22-11-2-3-14(21)13(19)6-11/h2-3,6,10H,4-5,7-9H2,1H3,(H,22,28)/t10-/m1/s1
InChIKeyHKVGNSIAARSCKF-SNVBAGLBSA-N
XLogP2.80
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11R)-N-(3-bromo-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (11R)-N-(3-bromo-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 167713190) is (11R)-N-(3-bromo-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (11R)-N-(3-bromo-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (11R)-N-(3-bromo-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CN1C[C@@H](F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Br)c1)CC3.
What is the InChIKey of (11R)-N-(3-bromo-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is HKVGNSIAARSCKF-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H18BrF2N5O2/c1-24-7-10(20)8-26-16(17(24)27)12-9-25(5-4-15(12)23-26)18(28)22-11-2-3-14(21)13(19)6-11/h2-3,6,10H,4-5,7-9H2,1H3,(H,22,28)/t10-/m1/s1.
What are the key properties of (11R)-N-(3-bromo-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(11R)-N-(3-bromo-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 454.28 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-N-(3-bromo-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 167713190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).