[2-[2-[(3aR)-7-[(4-fluorophenyl)methyl]-3a-methyl-2,2-dioxo-6,7a-dihydro-5H-[1,3,2]dioxathiolo[4,5-b]pyrazin-4-yl]-2-oxoethoxy]-5-chlorophenyl]urea

C21H22ClFN4O7S — CID 141144835

IUPAC[2-[2-[(3aR)-7-[(4-fluorophenyl)methyl]-3a-methyl-2,2-dioxo-6,7a-dihydro-5H-[1,3,2]dioxathiolo[4,5-b]pyrazin-4-yl]-2-oxoethoxy]-5-chlorophenyl]urea
SMILESC[C@@]12OS(=O)(=O)OC1N(Cc1ccc(F)cc1)CCN2C(=O)COc1ccc(Cl)cc1NC(N)=O
InChIInChI=1S/C21H22ClFN4O7S/c1-21-19(33-35(30,31)34-21)26(11-13-2-5-15(23)6-3-13)8-9-27(21)18(28)12-32-17-7-4-14(22)10-16(17)25-20(24)29/h2-7,10,19H,8-9,11-12H2,1H3,(H3,24,25,29)/t19?,21-/m1/s1
InChIKeyQLZRVVWYTWOPGI-VGAJERRHSA-N
MW528.95 g/mol
LogP2.03
Rot. Bonds6

About [2-[2-[(3aR)-7-[(4-fluorophenyl)methyl]-3a-methyl-2,2-dioxo-6,7a-dihydro-5H-[1,3,2]dioxathiolo[4,5-b]pyrazin-4-yl]-2-oxoethoxy]-5-chlorophenyl]urea

[2-[2-[(3aR)-7-[(4-fluorophenyl)methyl]-3a-methyl-2,2-dioxo-6,7a-dihydro-5H-[1,3,2]dioxathiolo[4,5-b]pyrazin-4-yl]-2-oxoethoxy]-5-chlorophenyl]urea (PubChem CID 141144835) has the molecular formula C21H22ClFN4O7S and a molecular weight of 528.95 g/mol. Its IUPAC name is [2-[2-[(3aR)-7-[(4-fluorophenyl)methyl]-3a-methyl-2,2-dioxo-6,7a-dihydro-5H-[1,3,2]dioxathiolo[4,5-b]pyrazin-4-yl]-2-oxoethoxy]-5-chlorophenyl]urea.

Molecular Properties

Compound Name[2-[2-[(3aR)-7-[(4-fluorophenyl)methyl]-3a-methyl-2,2-dioxo-6,7a-dihydro-5H-[1,3,2]dioxathiolo[4,5-b]pyrazin-4-yl]-2-oxoethoxy]-5-chlorophenyl]urea
PubChem CID141144835
Molecular FormulaC21H22ClFN4O7S
Molecular Weight528.95 g/mol
Exact Mass528.09
IUPAC Name[2-[2-[(3aR)-7-[(4-fluorophenyl)methyl]-3a-methyl-2,2-dioxo-6,7a-dihydro-5H-[1,3,2]dioxathiolo[4,5-b]pyrazin-4-yl]-2-oxoethoxy]-5-chlorophenyl]urea
SMILESC[C@@]12OS(=O)(=O)OC1N(Cc1ccc(F)cc1)CCN2C(=O)COc1ccc(Cl)cc1NC(N)=O
InChIInChI=1S/C21H22ClFN4O7S/c1-21-19(33-35(30,31)34-21)26(11-13-2-5-15(23)6-3-13)8-9-27(21)18(28)12-32-17-7-4-14(22)10-16(17)25-20(24)29/h2-7,10,19H,8-9,11-12H2,1H3,(H3,24,25,29)/t19?,21-/m1/s1
InChIKeyQLZRVVWYTWOPGI-VGAJERRHSA-N
XLogP2.03
TPSA140.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.95
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[2-[(3aR)-7-[(4-fluorophenyl)methyl]-3a-methyl-2,2-dioxo-6,7a-dihydro-5H-[1,3,2]dioxathiolo[4,5-b]pyrazin-4-yl]-2-oxoethoxy]-5-chlorophenyl]urea with MolForge

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Related Compounds

[2-[2-[4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]urea
CID 11619284
[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea
CID 59393976
ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate
CID 11691917
N-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide
CID 58946895
N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide
CID 69104859
N-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]propanamide
CID 54152989
N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263865
[5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea
CID 11583426
2-[carbamoyl(methyl)amino]-N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263874
tert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
CID 69367903
2-[2-(carbamoylamino)-4-chlorophenoxy]acetamide
CID 141161863
[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]urea
CID 11675741

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(3aR)-7-[(4-fluorophenyl)methyl]-3a-methyl-2,2-dioxo-6,7a-dihydro-5H-[1,3,2]dioxathiolo[4,5-b]pyrazin-4-yl]-2-oxoethoxy]-5-chlorophenyl]urea?
The IUPAC name of [2-[2-[(3aR)-7-[(4-fluorophenyl)methyl]-3a-methyl-2,2-dioxo-6,7a-dihydro-5H-[1,3,2]dioxathiolo[4,5-b]pyrazin-4-yl]-2-oxoethoxy]-5-chlorophenyl]urea (CID 141144835) is [2-[2-[(3aR)-7-[(4-fluorophenyl)methyl]-3a-methyl-2,2-dioxo-6,7a-dihydro-5H-[1,3,2]dioxathiolo[4,5-b]pyrazin-4-yl]-2-oxoethoxy]-5-chlorophenyl]urea.
What is the SMILES notation for [2-[2-[(3aR)-7-[(4-fluorophenyl)methyl]-3a-methyl-2,2-dioxo-6,7a-dihydro-5H-[1,3,2]dioxathiolo[4,5-b]pyrazin-4-yl]-2-oxoethoxy]-5-chlorophenyl]urea?
The canonical SMILES for [2-[2-[(3aR)-7-[(4-fluorophenyl)methyl]-3a-methyl-2,2-dioxo-6,7a-dihydro-5H-[1,3,2]dioxathiolo[4,5-b]pyrazin-4-yl]-2-oxoethoxy]-5-chlorophenyl]urea is C[C@@]12OS(=O)(=O)OC1N(Cc1ccc(F)cc1)CCN2C(=O)COc1ccc(Cl)cc1NC(N)=O.
What is the InChIKey of [2-[2-[(3aR)-7-[(4-fluorophenyl)methyl]-3a-methyl-2,2-dioxo-6,7a-dihydro-5H-[1,3,2]dioxathiolo[4,5-b]pyrazin-4-yl]-2-oxoethoxy]-5-chlorophenyl]urea?
The InChIKey is QLZRVVWYTWOPGI-VGAJERRHSA-N. The full InChI is InChI=1S/C21H22ClFN4O7S/c1-21-19(33-35(30,31)34-21)26(11-13-2-5-15(23)6-3-13)8-9-27(21)18(28)12-32-17-7-4-14(22)10-16(17)25-20(24)29/h2-7,10,19H,8-9,11-12H2,1H3,(H3,24,25,29)/t19?,21-/m1/s1.
What are the key properties of [2-[2-[(3aR)-7-[(4-fluorophenyl)methyl]-3a-methyl-2,2-dioxo-6,7a-dihydro-5H-[1,3,2]dioxathiolo[4,5-b]pyrazin-4-yl]-2-oxoethoxy]-5-chlorophenyl]urea?
[2-[2-[(3aR)-7-[(4-fluorophenyl)methyl]-3a-methyl-2,2-dioxo-6,7a-dihydro-5H-[1,3,2]dioxathiolo[4,5-b]pyrazin-4-yl]-2-oxoethoxy]-5-chlorophenyl]urea has a molecular weight of 528.95 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(3aR)-7-[(4-fluorophenyl)methyl]-3a-methyl-2,2-dioxo-6,7a-dihydro-5H-[1,3,2]dioxathiolo[4,5-b]pyrazin-4-yl]-2-oxoethoxy]-5-chlorophenyl]urea is sourced from PubChem (CID 141144835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).