(2S)-3-[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-fluoropropanoic acid

C22H19F3N4O3 — CID 168754596

IUPAC(2S)-3-[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-fluoropropanoic acid
SMILESO=C(O)[C@@H](F)Cc1c(C2CCOCC2)n(-c2ccc(F)c(F)c2)c2cc3cn[nH]c3nc12
InChIInChI=1S/C22H19F3N4O3/c23-15-2-1-13(8-16(15)24)29-18-7-12-10-26-28-21(12)27-19(18)14(9-17(25)22(30)31)20(29)11-3-5-32-6-4-11/h1-2,7-8,10-11,17H,3-6,9H2,(H,30,31)(H,26,27,28)/t17-/m0/s1
InChIKeyVJRYQFQTWBMZDL-KRWDZBQOSA-N
MW444.41 g/mol
LogP4.04
Rot. Bonds5

About (2S)-3-[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-fluoropropanoic acid

(2S)-3-[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-fluoropropanoic acid (PubChem CID 168754596) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is (2S)-3-[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-fluoropropanoic acid.

Molecular Properties

Compound Name(2S)-3-[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-fluoropropanoic acid
PubChem CID168754596
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name(2S)-3-[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-fluoropropanoic acid
SMILESO=C(O)[C@@H](F)Cc1c(C2CCOCC2)n(-c2ccc(F)c(F)c2)c2cc3cn[nH]c3nc12
InChIInChI=1S/C22H19F3N4O3/c23-15-2-1-13(8-16(15)24)29-18-7-12-10-26-28-21(12)27-19(18)14(9-17(25)22(30)31)20(29)11-3-5-32-6-4-11/h1-2,7-8,10-11,17H,3-6,9H2,(H,30,31)(H,26,27,28)/t17-/m0/s1
InChIKeyVJRYQFQTWBMZDL-KRWDZBQOSA-N
XLogP4.04
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[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-fluoropropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid
CID 168754741
(2R,4R)-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]oxolane-2-carboxylic acid
CID 168754473
(2R)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 168754446
(3S)-3-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid
CID 168754698
(3R)-3-fluoro-3-[10-(4-fluoro-3-methylphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid
CID 168754921
(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
(2S)-3-[11-(1-cyano-2-methylpropan-2-yl)-10-(3,4-difluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-fluoropropanoic acid
CID 168754638
3-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-hydroxycyclobutane-1-carboxylic acid
CID 168754934
1-fluoro-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]cyclohexane-1-carboxylic acid
CID 168755093
4-[10-(4-fluoro-3-methoxyphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclohexane-1-carboxylic acid
CID 168754702
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]-1-methylcyclohexane-1-carboxylic acid
CID 168754553
trans-(1S,3R)-3-[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]-1-hydroxycyclopentane-1-carboxylic acid
CID 168754936

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[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-fluoropropanoic acid?
The IUPAC name of (2S)-3-[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-fluoropropanoic acid (CID 168754596) is (2S)-3-[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-fluoropropanoic acid.
What is the SMILES notation for (2S)-3-[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-fluoropropanoic acid?
The canonical SMILES for (2S)-3-[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-fluoropropanoic acid is O=C(O)[C@@H](F)Cc1c(C2CCOCC2)n(-c2ccc(F)c(F)c2)c2cc3cn[nH]c3nc12.
What is the InChIKey of (2S)-3-[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-fluoropropanoic acid?
The InChIKey is VJRYQFQTWBMZDL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c23-15-2-1-13(8-16(15)24)29-18-7-12-10-26-28-21(12)27-19(18)14(9-17(25)22(30)31)20(29)11-3-5-32-6-4-11/h1-2,7-8,10-11,17H,3-6,9H2,(H,30,31)(H,26,27,28)/t17-/m0/s1.
What are the key properties of (2S)-3-[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-fluoropropanoic acid?
(2S)-3-[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-fluoropropanoic acid has a molecular weight of 444.41 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[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-fluoropropanoic acid is sourced from PubChem (CID 168754596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).