(8R)-8-tert-butyl-4-(4-fluorophenyl)-12-oxo-3-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid

C27H24FN3O3 — CID 146585254

IUPAC(8R)-8-tert-butyl-4-(4-fluorophenyl)-12-oxo-3-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cn2nc(-c3ccc(F)cc3)c(-c3ccccc3)c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C27H24FN3O3/c1-27(2,3)22-15-31-25(20-13-21(32)19(26(33)34)14-30(20)22)23(16-7-5-4-6-8-16)24(29-31)17-9-11-18(28)12-10-17/h4-14,22H,15H2,1-3H3,(H,33,34)/t22-/m0/s1
InChIKeyMBQPZHCRMFCNBR-QFIPXVFZSA-N
MW457.51 g/mol
LogP5.48
Rot. Bonds3

About (8R)-8-tert-butyl-4-(4-fluorophenyl)-12-oxo-3-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid

(8R)-8-tert-butyl-4-(4-fluorophenyl)-12-oxo-3-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (PubChem CID 146585254) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is (8R)-8-tert-butyl-4-(4-fluorophenyl)-12-oxo-3-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(8R)-8-tert-butyl-4-(4-fluorophenyl)-12-oxo-3-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
PubChem CID146585254
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name(8R)-8-tert-butyl-4-(4-fluorophenyl)-12-oxo-3-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cn2nc(-c3ccc(F)cc3)c(-c3ccccc3)c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C27H24FN3O3/c1-27(2,3)22-15-31-25(20-13-21(32)19(26(33)34)14-30(20)22)23(16-7-5-4-6-8-16)24(29-31)17-9-11-18(28)12-10-17/h4-14,22H,15H2,1-3H3,(H,33,34)/t22-/m0/s1
InChIKeyMBQPZHCRMFCNBR-QFIPXVFZSA-N
XLogP5.48
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R)-8-tert-butyl-4-(4-fluorophenyl)-12-oxo-3-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-tert-butyl-4-(4-fluorophenyl)-12-oxo-3-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The IUPAC name of (8R)-8-tert-butyl-4-(4-fluorophenyl)-12-oxo-3-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (CID 146585254) is (8R)-8-tert-butyl-4-(4-fluorophenyl)-12-oxo-3-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid.
What is the SMILES notation for (8R)-8-tert-butyl-4-(4-fluorophenyl)-12-oxo-3-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The canonical SMILES for (8R)-8-tert-butyl-4-(4-fluorophenyl)-12-oxo-3-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid is CC(C)(C)[C@@H]1Cn2nc(-c3ccc(F)cc3)c(-c3ccccc3)c2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (8R)-8-tert-butyl-4-(4-fluorophenyl)-12-oxo-3-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The InChIKey is MBQPZHCRMFCNBR-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-27(2,3)22-15-31-25(20-13-21(32)19(26(33)34)14-30(20)22)23(16-7-5-4-6-8-16)24(29-31)17-9-11-18(28)12-10-17/h4-14,22H,15H2,1-3H3,(H,33,34)/t22-/m0/s1.
What are the key properties of (8R)-8-tert-butyl-4-(4-fluorophenyl)-12-oxo-3-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
(8R)-8-tert-butyl-4-(4-fluorophenyl)-12-oxo-3-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid has a molecular weight of 457.51 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-tert-butyl-4-(4-fluorophenyl)-12-oxo-3-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid is sourced from PubChem (CID 146585254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).