2-[(8R)-8-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid

C23H24FN3O3 — CID 45109984

IUPAC2-[(8R)-8-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
SMILESC[C@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O3/c1-14(15-5-7-16(24)8-6-15)23(30)26(2)17-9-10-20-19(12-21(28)29)18-4-3-11-25-22(18)27(20)13-17/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,28,29)/t14-,17+/m0/s1
InChIKeyYCLHCCNXVIOFPI-WMLDXEAASA-N
MW409.46 g/mol
LogP3.38
Rot. Bonds5

About 2-[(8R)-8-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid

2-[(8R)-8-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid (PubChem CID 45109984) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[(8R)-8-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(8R)-8-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
PubChem CID45109984
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name2-[(8R)-8-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
SMILESC[C@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O3/c1-14(15-5-7-16(24)8-6-15)23(30)26(2)17-9-10-20-19(12-21(28)29)18-4-3-11-25-22(18)27(20)13-17/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,28,29)/t14-,17+/m0/s1
InChIKeyYCLHCCNXVIOFPI-WMLDXEAASA-N
XLogP3.38
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R)-8-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The IUPAC name of 2-[(8R)-8-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid (CID 45109984) is 2-[(8R)-8-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid.
What is the SMILES notation for 2-[(8R)-8-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The canonical SMILES for 2-[(8R)-8-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid is C[C@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)c1ccc(F)cc1.
What is the InChIKey of 2-[(8R)-8-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The InChIKey is YCLHCCNXVIOFPI-WMLDXEAASA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-14(15-5-7-16(24)8-6-15)23(30)26(2)17-9-10-20-19(12-21(28)29)18-4-3-11-25-22(18)27(20)13-17/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,28,29)/t14-,17+/m0/s1.
What are the key properties of 2-[(8R)-8-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
2-[(8R)-8-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid has a molecular weight of 409.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R)-8-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid is sourced from PubChem (CID 45109984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).