ethyl 4-[8-[(4-fluorophenyl)methylcarbamoyl]-10-hydroxy-9,11-dioxo-1,2,3,4a,5,11a-hexahydropyrazino[2,3-b]quinolizin-4-yl]butanoate

C25H29FN4O6 — CID 130387204

IUPACethyl 4-[8-[(4-fluorophenyl)methylcarbamoyl]-10-hydroxy-9,11-dioxo-1,2,3,4a,5,11a-hexahydropyrazino[2,3-b]quinolizin-4-yl]butanoate
SMILESCCOC(=O)CCCN1CCNC2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3CC21
InChIInChI=1S/C25H29FN4O6/c1-2-36-19(31)4-3-10-29-11-9-27-20-18(29)14-30-13-17(22(32)24(34)21(30)23(20)33)25(35)28-12-15-5-7-16(26)8-6-15/h5-8,13,18,20,27,34H,2-4,9-12,14H2,1H3,(H,28,35)
InChIKeyJPOLRKPSFDSFOA-UHFFFAOYSA-N
MW500.53 g/mol
LogP0.81
Rot. Bonds8

About ethyl 4-[8-[(4-fluorophenyl)methylcarbamoyl]-10-hydroxy-9,11-dioxo-1,2,3,4a,5,11a-hexahydropyrazino[2,3-b]quinolizin-4-yl]butanoate

ethyl 4-[8-[(4-fluorophenyl)methylcarbamoyl]-10-hydroxy-9,11-dioxo-1,2,3,4a,5,11a-hexahydropyrazino[2,3-b]quinolizin-4-yl]butanoate (PubChem CID 130387204) has the molecular formula C25H29FN4O6 and a molecular weight of 500.53 g/mol. Its IUPAC name is ethyl 4-[8-[(4-fluorophenyl)methylcarbamoyl]-10-hydroxy-9,11-dioxo-1,2,3,4a,5,11a-hexahydropyrazino[2,3-b]quinolizin-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[8-[(4-fluorophenyl)methylcarbamoyl]-10-hydroxy-9,11-dioxo-1,2,3,4a,5,11a-hexahydropyrazino[2,3-b]quinolizin-4-yl]butanoate
PubChem CID130387204
Molecular FormulaC25H29FN4O6
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC Nameethyl 4-[8-[(4-fluorophenyl)methylcarbamoyl]-10-hydroxy-9,11-dioxo-1,2,3,4a,5,11a-hexahydropyrazino[2,3-b]quinolizin-4-yl]butanoate
SMILESCCOC(=O)CCCN1CCNC2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3CC21
InChIInChI=1S/C25H29FN4O6/c1-2-36-19(31)4-3-10-29-11-9-27-20-18(29)14-30-13-17(22(32)24(34)21(30)23(20)33)25(35)28-12-15-5-7-16(26)8-6-15/h5-8,13,18,20,27,34H,2-4,9-12,14H2,1H3,(H,28,35)
InChIKeyJPOLRKPSFDSFOA-UHFFFAOYSA-N
XLogP0.81
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[8-[(4-fluorophenyl)methylcarbamoyl]-10-hydroxy-9,11-dioxo-1,2,3,4a,5,11a-hexahydropyrazino[2,3-b]quinolizin-4-yl]butanoate with MolForge

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Related Compounds

ethyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate
CID 68677207
N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide
CID 66594517
10-butoxy-N-[(4-fluorophenyl)methyl]-8,11-dioxo-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596578
(3S,6R)-N-[(4-fluorophenyl)methyl]-11-hydroxy-6-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 102584023
N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 66594193
(5S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-4,5-dimethyl-9,12-dioxo-3-sulfanyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 130273435
(3R,6S)-6-tert-butyl-N-[(4-fluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713669
N-[(4-fluorophenyl)methyl]-3,9-dihydroxy-1,8-dioxo-2-(2,4,4-trimethylpentan-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 67309787
N-[(4-fluorophenyl)methyl]-11-hydroxy-2-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 54713654
N,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide
CID 68941494
N-[(4-fluorophenyl)methyl]-3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 67309710
N-[(4-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594335

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[8-[(4-fluorophenyl)methylcarbamoyl]-10-hydroxy-9,11-dioxo-1,2,3,4a,5,11a-hexahydropyrazino[2,3-b]quinolizin-4-yl]butanoate?
The IUPAC name of ethyl 4-[8-[(4-fluorophenyl)methylcarbamoyl]-10-hydroxy-9,11-dioxo-1,2,3,4a,5,11a-hexahydropyrazino[2,3-b]quinolizin-4-yl]butanoate (CID 130387204) is ethyl 4-[8-[(4-fluorophenyl)methylcarbamoyl]-10-hydroxy-9,11-dioxo-1,2,3,4a,5,11a-hexahydropyrazino[2,3-b]quinolizin-4-yl]butanoate.
What is the SMILES notation for ethyl 4-[8-[(4-fluorophenyl)methylcarbamoyl]-10-hydroxy-9,11-dioxo-1,2,3,4a,5,11a-hexahydropyrazino[2,3-b]quinolizin-4-yl]butanoate?
The canonical SMILES for ethyl 4-[8-[(4-fluorophenyl)methylcarbamoyl]-10-hydroxy-9,11-dioxo-1,2,3,4a,5,11a-hexahydropyrazino[2,3-b]quinolizin-4-yl]butanoate is CCOC(=O)CCCN1CCNC2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3CC21.
What is the InChIKey of ethyl 4-[8-[(4-fluorophenyl)methylcarbamoyl]-10-hydroxy-9,11-dioxo-1,2,3,4a,5,11a-hexahydropyrazino[2,3-b]quinolizin-4-yl]butanoate?
The InChIKey is JPOLRKPSFDSFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O6/c1-2-36-19(31)4-3-10-29-11-9-27-20-18(29)14-30-13-17(22(32)24(34)21(30)23(20)33)25(35)28-12-15-5-7-16(26)8-6-15/h5-8,13,18,20,27,34H,2-4,9-12,14H2,1H3,(H,28,35).
What are the key properties of ethyl 4-[8-[(4-fluorophenyl)methylcarbamoyl]-10-hydroxy-9,11-dioxo-1,2,3,4a,5,11a-hexahydropyrazino[2,3-b]quinolizin-4-yl]butanoate?
ethyl 4-[8-[(4-fluorophenyl)methylcarbamoyl]-10-hydroxy-9,11-dioxo-1,2,3,4a,5,11a-hexahydropyrazino[2,3-b]quinolizin-4-yl]butanoate has a molecular weight of 500.53 g/mol, XLogP of 0.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[8-[(4-fluorophenyl)methylcarbamoyl]-10-hydroxy-9,11-dioxo-1,2,3,4a,5,11a-hexahydropyrazino[2,3-b]quinolizin-4-yl]butanoate is sourced from PubChem (CID 130387204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).