2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylic acid

C33H34FN3O5 — CID 67772744

IUPAC2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylic acid
SMILESCc1c(F)cccc1Cc1c(-c2ccccc2)c2cc(C(=O)O)ccn2c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H34FN3O5/c1-21-23(11-8-12-26(21)34)19-25-28(22-9-6-5-7-10-22)27-20-24(31(39)40)13-14-37(27)29(25)30(38)35-15-17-36(18-16-35)32(41)42-33(2,3)4/h5-14,20H,15-19H2,1-4H3,(H,39,40)
InChIKeyPHDIPQWQKUFOAN-UHFFFAOYSA-N
MW571.65 g/mol
LogP6.04
Rot. Bonds5

About 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylic acid

2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylic acid (PubChem CID 67772744) has the molecular formula C33H34FN3O5 and a molecular weight of 571.65 g/mol. Its IUPAC name is 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylic acid
PubChem CID67772744
Molecular FormulaC33H34FN3O5
Molecular Weight571.65 g/mol
Exact Mass571.25
IUPAC Name2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylic acid
SMILESCc1c(F)cccc1Cc1c(-c2ccccc2)c2cc(C(=O)O)ccn2c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H34FN3O5/c1-21-23(11-8-12-26(21)34)19-25-28(22-9-6-5-7-10-22)27-20-24(31(39)40)13-14-37(27)29(25)30(38)35-15-17-36(18-16-35)32(41)42-33(2,3)4/h5-14,20H,15-19H2,1-4H3,(H,39,40)
InChIKeyPHDIPQWQKUFOAN-UHFFFAOYSA-N
XLogP6.04
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylate
CID 70663970
tert-butyl (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-oxoethyl)piperazine-1-carboxylate
CID 86670666
tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol
CID 156753312
tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate
CID 156753313
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519
tert-butyl 4-[(2-fluorophenyl)methyl]-4-methoxypiperidine-1-carboxylate
CID 18794739
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 67653210
tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162647853
tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 69115564
tert-butyl 4-[2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 66922187
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylic acid?
The IUPAC name of 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylic acid (CID 67772744) is 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylic acid.
What is the SMILES notation for 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylic acid?
The canonical SMILES for 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylic acid is Cc1c(F)cccc1Cc1c(-c2ccccc2)c2cc(C(=O)O)ccn2c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylic acid?
The InChIKey is PHDIPQWQKUFOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O5/c1-21-23(11-8-12-26(21)34)19-25-28(22-9-6-5-7-10-22)27-20-24(31(39)40)13-14-37(27)29(25)30(38)35-15-17-36(18-16-35)32(41)42-33(2,3)4/h5-14,20H,15-19H2,1-4H3,(H,39,40).
What are the key properties of 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylic acid?
2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylic acid has a molecular weight of 571.65 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylic acid is sourced from PubChem (CID 67772744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).