1-[(2R,4R)-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolan-2-yl]ethanone

C26H27FN4O3 — CID 166782699

IUPAC1-[(2R,4R)-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolan-2-yl]ethanone
SMILESCC(=O)[C@@]1(C)C[C@H](c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4nc23)CO1
InChIInChI=1S/C26H27FN4O3/c1-15(32)26(2)12-18(14-34-26)22-23-21(11-17-13-28-30-25(17)29-23)31(20-5-3-19(27)4-6-20)24(22)16-7-9-33-10-8-16/h3-6,11,13,16,18H,7-10,12,14H2,1-2H3,(H,28,29,30)/t18-,26+/m0/s1
InChIKeyZKPOTAKYOGRMFJ-HFJWLAOPSA-N
MW462.53 g/mol
LogP4.79
Rot. Bonds4

About 1-[(2R,4R)-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolan-2-yl]ethanone

1-[(2R,4R)-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolan-2-yl]ethanone (PubChem CID 166782699) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-[(2R,4R)-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4R)-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolan-2-yl]ethanone
PubChem CID166782699
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name1-[(2R,4R)-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolan-2-yl]ethanone
SMILESCC(=O)[C@@]1(C)C[C@H](c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4nc23)CO1
InChIInChI=1S/C26H27FN4O3/c1-15(32)26(2)12-18(14-34-26)22-23-21(11-17-13-28-30-25(17)29-23)31(20-5-3-19(27)4-6-20)24(22)16-7-9-33-10-8-16/h3-6,11,13,16,18H,7-10,12,14H2,1-2H3,(H,28,29,30)/t18-,26+/m0/s1
InChIKeyZKPOTAKYOGRMFJ-HFJWLAOPSA-N
XLogP4.79
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,4R)-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolan-2-yl]ethanone?
The IUPAC name of 1-[(2R,4R)-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolan-2-yl]ethanone (CID 166782699) is 1-[(2R,4R)-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolan-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,4R)-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolan-2-yl]ethanone?
The canonical SMILES for 1-[(2R,4R)-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolan-2-yl]ethanone is CC(=O)[C@@]1(C)C[C@H](c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4nc23)CO1.
What is the InChIKey of 1-[(2R,4R)-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolan-2-yl]ethanone?
The InChIKey is ZKPOTAKYOGRMFJ-HFJWLAOPSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-15(32)26(2)12-18(14-34-26)22-23-21(11-17-13-28-30-25(17)29-23)31(20-5-3-19(27)4-6-20)24(22)16-7-9-33-10-8-16/h3-6,11,13,16,18H,7-10,12,14H2,1-2H3,(H,28,29,30)/t18-,26+/m0/s1.
What are the key properties of 1-[(2R,4R)-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolan-2-yl]ethanone?
1-[(2R,4R)-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolan-2-yl]ethanone has a molecular weight of 462.53 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-4-[10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-methyloxolan-2-yl]ethanone is sourced from PubChem (CID 166782699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).