benzyl 4-[2-deuterio-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate

C34H33FN6O4 — CID 176820038

IUPACbenzyl 4-[2-deuterio-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILES[2H]c1ncc2cc(N3CCN(C(=O)OCc4ccccc4)c4c(C)cccc43)c(=O)n(-c3ccc(OCCN(C)C)c(F)c3)c2n1
InChIInChI=1S/C34H33FN6O4/c1-23-8-7-11-28-31(23)40(34(43)45-21-24-9-5-4-6-10-24)15-14-39(28)29-18-25-20-36-22-37-32(25)41(33(29)42)26-12-13-30(27(35)19-26)44-17-16-38(2)3/h4-13,18-20,22H,14-17,21H2,1-3H3/i22D
InChIKeyGBKXSKFWNKSYPN-JDANMYFYSA-N
MW609.68 g/mol
LogP5.46
Rot. Bonds8

About benzyl 4-[2-deuterio-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate

benzyl 4-[2-deuterio-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 176820038) has the molecular formula C34H33FN6O4 and a molecular weight of 609.68 g/mol. Its IUPAC name is benzyl 4-[2-deuterio-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-deuterio-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID176820038
Molecular FormulaC34H33FN6O4
Molecular Weight609.68 g/mol
Exact Mass609.26
IUPAC Namebenzyl 4-[2-deuterio-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILES[2H]c1ncc2cc(N3CCN(C(=O)OCc4ccccc4)c4c(C)cccc43)c(=O)n(-c3ccc(OCCN(C)C)c(F)c3)c2n1
InChIInChI=1S/C34H33FN6O4/c1-23-8-7-11-28-31(23)40(34(43)45-21-24-9-5-4-6-10-24)15-14-39(28)29-18-25-20-36-22-37-32(25)41(33(29)42)26-12-13-30(27(35)19-26)44-17-16-38(2)3/h4-13,18-20,22H,14-17,21H2,1-3H3/i22D
InChIKeyGBKXSKFWNKSYPN-JDANMYFYSA-N
XLogP5.46
TPSA93.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.68
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze benzyl 4-[2-deuterio-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-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

Related Compounds

benzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 176820041
benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-8-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 169232701
2-amino-8-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232610
2-[(2,4-dimethoxyphenyl)methylamino]-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232479
benzyl 8-methyl-4-[8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 169232798
benzyl 8-methyl-4-[2-methylsulfonyl-7-oxo-8-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 177218478
tert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane
CID 177005311
benzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate
CID 67799000
tert-butyl 4-[8-(3-hydroxy-3-methylcyclobutyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;ethane
CID 169232492
ethane;3-(3-fluoro-4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one;methanol
CID 142959688
CID 66720265
CID 66720265
1-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-3-(3-fluorophenyl)imidazolidin-2-one
CID 10150393

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-deuterio-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of benzyl 4-[2-deuterio-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 176820038) is benzyl 4-[2-deuterio-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-deuterio-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for benzyl 4-[2-deuterio-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate is [2H]c1ncc2cc(N3CCN(C(=O)OCc4ccccc4)c4c(C)cccc43)c(=O)n(-c3ccc(OCCN(C)C)c(F)c3)c2n1.
What is the InChIKey of benzyl 4-[2-deuterio-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is GBKXSKFWNKSYPN-JDANMYFYSA-N. The full InChI is InChI=1S/C34H33FN6O4/c1-23-8-7-11-28-31(23)40(34(43)45-21-24-9-5-4-6-10-24)15-14-39(28)29-18-25-20-36-22-37-32(25)41(33(29)42)26-12-13-30(27(35)19-26)44-17-16-38(2)3/h4-13,18-20,22H,14-17,21H2,1-3H3/i22D.
What are the key properties of benzyl 4-[2-deuterio-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate?
benzyl 4-[2-deuterio-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 609.68 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-deuterio-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 176820038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).