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

C26H28FN3O4 — CID 45109988

IUPAC2-[(8R)-8-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
SMILESCN(C(=O)C1(c2ccc(F)cc2)CCOCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIInChI=1S/C26H28FN3O4/c1-29(25(33)26(10-13-34-14-11-26)17-4-6-18(27)7-5-17)19-8-9-22-21(15-23(31)32)20-3-2-12-28-24(20)30(22)16-19/h2-7,12,19H,8-11,13-16H2,1H3,(H,31,32)/t19-/m1/s1
InChIKeyGBNBXJFLMKNJTC-LJQANCHMSA-N
MW465.53 g/mol
LogP3.32
Rot. Bonds5

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

2-[(8R)-8-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid (PubChem CID 45109988) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[(8R)-8-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(8R)-8-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
PubChem CID45109988
Molecular FormulaC26H28FN3O4
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC Name2-[(8R)-8-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
SMILESCN(C(=O)C1(c2ccc(F)cc2)CCOCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIInChI=1S/C26H28FN3O4/c1-29(25(33)26(10-13-34-14-11-26)17-4-6-18(27)7-5-17)19-8-9-22-21(15-23(31)32)20-3-2-12-28-24(20)30(22)16-19/h2-7,12,19H,8-11,13-16H2,1H3,(H,31,32)/t19-/m1/s1
InChIKeyGBNBXJFLMKNJTC-LJQANCHMSA-N
XLogP3.32
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R)-8-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The IUPAC name of 2-[(8R)-8-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid (CID 45109988) is 2-[(8R)-8-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid.
What is the SMILES notation for 2-[(8R)-8-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The canonical SMILES for 2-[(8R)-8-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid is CN(C(=O)C1(c2ccc(F)cc2)CCOCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1.
What is the InChIKey of 2-[(8R)-8-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The InChIKey is GBNBXJFLMKNJTC-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-29(25(33)26(10-13-34-14-11-26)17-4-6-18(27)7-5-17)19-8-9-22-21(15-23(31)32)20-3-2-12-28-24(20)30(22)16-19/h2-7,12,19H,8-11,13-16H2,1H3,(H,31,32)/t19-/m1/s1.
What are the key properties of 2-[(8R)-8-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
2-[(8R)-8-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid has a molecular weight of 465.53 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R)-8-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid is sourced from PubChem (CID 45109988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).