2-[4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]piperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide

C35H39FN4O3 — CID 67772934

IUPAC2-[4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]piperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide
SMILESCc1c(F)cccc1Cc1c(-c2ccccc2)c2ccccn2c1C(=O)N1CCNC(CC(=O)NCC2CCOCC2)C1
InChIInChI=1S/C35H39FN4O3/c1-24-27(10-7-11-30(24)36)20-29-33(26-8-3-2-4-9-26)31-12-5-6-16-40(31)34(29)35(42)39-17-15-37-28(23-39)21-32(41)38-22-25-13-18-43-19-14-25/h2-12,16,25,28,37H,13-15,17-23H2,1H3,(H,38,41)
InChIKeyLDBAQYPSKCNKQA-UHFFFAOYSA-N
MW582.72 g/mol
LogP4.99
Rot. Bonds8

About 2-[4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]piperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide

2-[4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]piperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 67772934) has the molecular formula C35H39FN4O3 and a molecular weight of 582.72 g/mol. Its IUPAC name is 2-[4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]piperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]piperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide
PubChem CID67772934
Molecular FormulaC35H39FN4O3
Molecular Weight582.72 g/mol
Exact Mass582.30
IUPAC Name2-[4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]piperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide
SMILESCc1c(F)cccc1Cc1c(-c2ccccc2)c2ccccn2c1C(=O)N1CCNC(CC(=O)NCC2CCOCC2)C1
InChIInChI=1S/C35H39FN4O3/c1-24-27(10-7-11-30(24)36)20-29-33(26-8-3-2-4-9-26)31-12-5-6-16-40(31)34(29)35(42)39-17-15-37-28(23-39)21-32(41)38-22-25-13-18-43-19-14-25/h2-12,16,25,28,37H,13-15,17-23H2,1H3,(H,38,41)
InChIKeyLDBAQYPSKCNKQA-UHFFFAOYSA-N
XLogP4.99
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.72
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]piperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]piperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide (CID 67772934) is 2-[4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]piperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]piperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]piperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide is Cc1c(F)cccc1Cc1c(-c2ccccc2)c2ccccn2c1C(=O)N1CCNC(CC(=O)NCC2CCOCC2)C1.
What is the InChIKey of 2-[4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]piperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is LDBAQYPSKCNKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O3/c1-24-27(10-7-11-30(24)36)20-29-33(26-8-3-2-4-9-26)31-12-5-6-16-40(31)34(29)35(42)39-17-15-37-28(23-39)21-32(41)38-22-25-13-18-43-19-14-25/h2-12,16,25,28,37H,13-15,17-23H2,1H3,(H,38,41).
What are the key properties of 2-[4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]piperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide?
2-[4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]piperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 582.72 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]piperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 67772934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).