(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

C23H22F2N4O3 — CID 168754741

IUPAC(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
SMILESCc1cc(-n2c(C3CCOCC3)c(C[C@H](F)C(=O)O)c3nc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C23H22F2N4O3/c1-12-8-15(2-3-17(12)24)29-19-9-14-11-26-28-22(14)27-20(19)16(10-18(25)23(30)31)21(29)13-4-6-32-7-5-13/h2-3,8-9,11,13,18H,4-7,10H2,1H3,(H,30,31)(H,26,27,28)/t18-/m0/s1
InChIKeyRLQVOSBMELFYMS-SFHVURJKSA-N
MW440.45 g/mol
LogP4.21
Rot. Bonds5

About (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

(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 (PubChem CID 168754741) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168754741
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name(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
SMILESCc1cc(-n2c(C3CCOCC3)c(C[C@H](F)C(=O)O)c3nc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C23H22F2N4O3/c1-12-8-15(2-3-17(12)24)29-19-9-14-11-26-28-22(14)27-20(19)16(10-18(25)23(30)31)21(29)13-4-6-32-7-5-13/h2-3,8-9,11,13,18H,4-7,10H2,1H3,(H,30,31)(H,26,27,28)/t18-/m0/s1
InChIKeyRLQVOSBMELFYMS-SFHVURJKSA-N
XLogP4.21
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(-n2c(C3CCOCC3)c(C[C@H](F)C(=O)O)c3nc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of (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?
The InChIKey is RLQVOSBMELFYMS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-12-8-15(2-3-17(12)24)29-19-9-14-11-26-28-22(14)27-20(19)16(10-18(25)23(30)31)21(29)13-4-6-32-7-5-13/h2-3,8-9,11,13,18H,4-7,10H2,1H3,(H,30,31)(H,26,27,28)/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.45 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168754741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).