(2S)-4-[10-(3,4-difluorophenyl)-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-methyloxolane-2-carboxylic acid

C25H24F2N4O4 — CID 166782710

IUPAC(2S)-4-[10-(3,4-difluorophenyl)-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-methyloxolane-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4nc23)CO1
InChIInChI=1S/C25H24F2N4O4/c1-25(24(32)33)10-15(12-35-25)20-21-19(8-14-11-28-30-23(14)29-21)31(16-2-3-17(26)18(27)9-16)22(20)13-4-6-34-7-5-13/h2-3,8-9,11,13,15H,4-7,10,12H2,1H3,(H,32,33)(H,28,29,30)/t15?,25-/m0/s1
InChIKeyHMXOUIHBTHQLKD-RZNFBWOTSA-N
MW482.49 g/mol
LogP4.42
Rot. Bonds4

About (2S)-4-[10-(3,4-difluorophenyl)-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-methyloxolane-2-carboxylic acid

(2S)-4-[10-(3,4-difluorophenyl)-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-methyloxolane-2-carboxylic acid (PubChem CID 166782710) has the molecular formula C25H24F2N4O4 and a molecular weight of 482.49 g/mol. Its IUPAC name is (2S)-4-[10-(3,4-difluorophenyl)-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-methyloxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[10-(3,4-difluorophenyl)-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-methyloxolane-2-carboxylic acid
PubChem CID166782710
Molecular FormulaC25H24F2N4O4
Molecular Weight482.49 g/mol
Exact Mass482.18
IUPAC Name(2S)-4-[10-(3,4-difluorophenyl)-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-methyloxolane-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4nc23)CO1
InChIInChI=1S/C25H24F2N4O4/c1-25(24(32)33)10-15(12-35-25)20-21-19(8-14-11-28-30-23(14)29-21)31(16-2-3-17(26)18(27)9-16)22(20)13-4-6-34-7-5-13/h2-3,8-9,11,13,15H,4-7,10,12H2,1H3,(H,32,33)(H,28,29,30)/t15?,25-/m0/s1
InChIKeyHMXOUIHBTHQLKD-RZNFBWOTSA-N
XLogP4.42
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-4-[10-(3,4-difluorophenyl)-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-methyloxolane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[10-(3,4-difluorophenyl)-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-methyloxolane-2-carboxylic acid?
The IUPAC name of (2S)-4-[10-(3,4-difluorophenyl)-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-methyloxolane-2-carboxylic acid (CID 166782710) is (2S)-4-[10-(3,4-difluorophenyl)-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-methyloxolane-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[10-(3,4-difluorophenyl)-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-methyloxolane-2-carboxylic acid?
The canonical SMILES for (2S)-4-[10-(3,4-difluorophenyl)-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-methyloxolane-2-carboxylic acid is C[C@@]1(C(=O)O)CC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4nc23)CO1.
What is the InChIKey of (2S)-4-[10-(3,4-difluorophenyl)-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-methyloxolane-2-carboxylic acid?
The InChIKey is HMXOUIHBTHQLKD-RZNFBWOTSA-N. The full InChI is InChI=1S/C25H24F2N4O4/c1-25(24(32)33)10-15(12-35-25)20-21-19(8-14-11-28-30-23(14)29-21)31(16-2-3-17(26)18(27)9-16)22(20)13-4-6-34-7-5-13/h2-3,8-9,11,13,15H,4-7,10,12H2,1H3,(H,32,33)(H,28,29,30)/t15?,25-/m0/s1.
What are the key properties of (2S)-4-[10-(3,4-difluorophenyl)-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-methyloxolane-2-carboxylic acid?
(2S)-4-[10-(3,4-difluorophenyl)-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-methyloxolane-2-carboxylic acid has a molecular weight of 482.49 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[10-(3,4-difluorophenyl)-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-methyloxolane-2-carboxylic acid is sourced from PubChem (CID 166782710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).