carbamoyl 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)indolizine-6-carboxylate;hydrochloride

C29H28ClFN4O4 — CID 174649174

IUPACcarbamoyl 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)indolizine-6-carboxylate;hydrochloride
SMILESCc1c(F)cccc1Cc1c(-c2ccccc2)c2ccc(C(=O)OC(N)=O)cn2c1C(=O)N1CCNCC1.Cl
InChIInChI=1S/C29H27FN4O4.ClH/c1-18-20(8-5-9-23(18)30)16-22-25(19-6-3-2-4-7-19)24-11-10-21(28(36)38-29(31)37)17-34(24)26(22)27(35)33-14-12-32-13-15-33;/h2-11,17,32H,12-16H2,1H3,(H2,31,37);1H
InChIKeyHQBWINRUCIEWBZ-UHFFFAOYSA-N
MW551.02 g/mol
LogP4.35
Rot. Bonds5

About carbamoyl 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)indolizine-6-carboxylate;hydrochloride

carbamoyl 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)indolizine-6-carboxylate;hydrochloride (PubChem CID 174649174) has the molecular formula C29H28ClFN4O4 and a molecular weight of 551.02 g/mol. Its IUPAC name is carbamoyl 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)indolizine-6-carboxylate;hydrochloride.

Molecular Properties

Compound Namecarbamoyl 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)indolizine-6-carboxylate;hydrochloride
PubChem CID174649174
Molecular FormulaC29H28ClFN4O4
Molecular Weight551.02 g/mol
Exact Mass550.18
IUPAC Namecarbamoyl 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)indolizine-6-carboxylate;hydrochloride
SMILESCc1c(F)cccc1Cc1c(-c2ccccc2)c2ccc(C(=O)OC(N)=O)cn2c1C(=O)N1CCNCC1.Cl
InChIInChI=1S/C29H27FN4O4.ClH/c1-18-20(8-5-9-23(18)30)16-22-25(19-6-3-2-4-7-19)24-11-10-21(28(36)38-29(31)37)17-34(24)26(22)27(35)33-14-12-32-13-15-33;/h2-11,17,32H,12-16H2,1H3,(H2,31,37);1H
InChIKeyHQBWINRUCIEWBZ-UHFFFAOYSA-N
XLogP4.35
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze carbamoyl 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)indolizine-6-carboxylate;hydrochloride with MolForge

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Related Compounds

2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylic acid
CID 67772744
tert-butyl (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-oxoethyl)piperazine-1-carboxylate
CID 86670666
[2-[(3-fluoro-2-methylphenyl)methyl]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone
CID 58147510
[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone
CID 52943410
[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 66920323
N-(2-cyanoethyl)-2-[(2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-7-pyrrolidin-1-ylindolizine-3-carbonyl]piperazin-2-yl]acetamide
CID 50907193
(4-phenylphenyl)-piperazin-1-ylmethanone
CID 5345551
[7-chloro-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
CID 86651085
[1-cyclohex-2-en-1-yl-2-[(3-fluoro-2-methylphenyl)methyl]indol-3-yl]-piperazin-1-ylmethanone
CID 141333987
ethane;phenyl(piperazin-1-yl)methanone
CID 91566193
azetidin-1-yl(cyclopropyl)methanone;1,3-difluoro-2-phenylbenzene;methanamine
CID 169240371
(4-fluoro-3-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119032534

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)indolizine-6-carboxylate;hydrochloride?
The IUPAC name of carbamoyl 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)indolizine-6-carboxylate;hydrochloride (CID 174649174) is carbamoyl 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)indolizine-6-carboxylate;hydrochloride.
What is the SMILES notation for carbamoyl 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)indolizine-6-carboxylate;hydrochloride?
The canonical SMILES for carbamoyl 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)indolizine-6-carboxylate;hydrochloride is Cc1c(F)cccc1Cc1c(-c2ccccc2)c2ccc(C(=O)OC(N)=O)cn2c1C(=O)N1CCNCC1.Cl.
What is the InChIKey of carbamoyl 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)indolizine-6-carboxylate;hydrochloride?
The InChIKey is HQBWINRUCIEWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4.ClH/c1-18-20(8-5-9-23(18)30)16-22-25(19-6-3-2-4-7-19)24-11-10-21(28(36)38-29(31)37)17-34(24)26(22)27(35)33-14-12-32-13-15-33;/h2-11,17,32H,12-16H2,1H3,(H2,31,37);1H.
What are the key properties of carbamoyl 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)indolizine-6-carboxylate;hydrochloride?
carbamoyl 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)indolizine-6-carboxylate;hydrochloride has a molecular weight of 551.02 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)indolizine-6-carboxylate;hydrochloride is sourced from PubChem (CID 174649174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).