tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate

C40H47FN4O5 — CID 70663884

IUPACtert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCc1c(F)cccc1Cc1c(-c2ccccc2)c2ccccn2c1C(=O)N1CCN(C(=O)OC(C)(C)C)C(CC(=O)NCC2CCOCC2)C1
InChIInChI=1S/C40H47FN4O5/c1-27-30(13-10-14-33(27)41)23-32-36(29-11-6-5-7-12-29)34-15-8-9-18-45(34)37(32)38(47)43-19-20-44(39(48)50-40(2,3)4)31(26-43)24-35(46)42-25-28-16-21-49-22-17-28/h5-15,18,28,31H,16-17,19-26H2,1-4H3,(H,42,46)
InChIKeyRBYIZHGDHIWIRF-UHFFFAOYSA-N
MW682.84 g/mol
LogP6.64
Rot. Bonds8

About tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 70663884) has the molecular formula C40H47FN4O5 and a molecular weight of 682.84 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID70663884
Molecular FormulaC40H47FN4O5
Molecular Weight682.84 g/mol
Exact Mass682.35
IUPAC Nametert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCc1c(F)cccc1Cc1c(-c2ccccc2)c2ccccn2c1C(=O)N1CCN(C(=O)OC(C)(C)C)C(CC(=O)NCC2CCOCC2)C1
InChIInChI=1S/C40H47FN4O5/c1-27-30(13-10-14-33(27)41)23-32-36(29-11-6-5-7-12-29)34-15-8-9-18-45(34)37(32)38(47)43-19-20-44(39(48)50-40(2,3)4)31(26-43)24-35(46)42-25-28-16-21-49-22-17-28/h5-15,18,28,31H,16-17,19-26H2,1-4H3,(H,42,46)
InChIKeyRBYIZHGDHIWIRF-UHFFFAOYSA-N
XLogP6.64
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.84
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate (CID 70663884) is tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate is Cc1c(F)cccc1Cc1c(-c2ccccc2)c2ccccn2c1C(=O)N1CCN(C(=O)OC(C)(C)C)C(CC(=O)NCC2CCOCC2)C1.
What is the InChIKey of tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is RBYIZHGDHIWIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47FN4O5/c1-27-30(13-10-14-33(27)41)23-32-36(29-11-6-5-7-12-29)34-15-8-9-18-45(34)37(32)38(47)43-19-20-44(39(48)50-40(2,3)4)31(26-43)24-35(46)42-25-28-16-21-49-22-17-28/h5-15,18,28,31H,16-17,19-26H2,1-4H3,(H,42,46).
What are the key properties of tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 682.84 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-[2-(oxan-4-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 70663884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).