1-[3-fluoro-5-[(1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-5-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea

C20H22FN5O3 — CID 68969614

IUPAC1-[3-fluoro-5-[(1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-5-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(F)cc(CC3CNCC4C(=O)OCN34)c2)cn1
InChIInChI=1S/C20H22FN5O3/c1-12-2-3-15(8-23-12)24-20(28)25-16-5-13(4-14(21)7-16)6-17-9-22-10-18-19(27)29-11-26(17)18/h2-5,7-8,17-18,22H,6,9-11H2,1H3,(H2,24,25,28)
InChIKeyFXOFUCCYQMVMSS-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.87
Rot. Bonds4

About 1-[3-fluoro-5-[(1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-5-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea

1-[3-fluoro-5-[(1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-5-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 68969614) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 1-[3-fluoro-5-[(1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-5-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-fluoro-5-[(1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-5-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
PubChem CID68969614
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name1-[3-fluoro-5-[(1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-5-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(F)cc(CC3CNCC4C(=O)OCN34)c2)cn1
InChIInChI=1S/C20H22FN5O3/c1-12-2-3-15(8-23-12)24-20(28)25-16-5-13(4-14(21)7-16)6-17-9-22-10-18-19(27)29-11-26(17)18/h2-5,7-8,17-18,22H,6,9-11H2,1H3,(H2,24,25,28)
InChIKeyFXOFUCCYQMVMSS-UHFFFAOYSA-N
XLogP1.87
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-fluoro-5-[(1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-5-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea with MolForge

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Launch Full Analysis

Related Compounds

1-[3-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 11667339
1-[3-fluoro-5-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 11660722
1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 142687518
1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 56838627
1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676996
methyl N-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N-methylcarbamate
CID 11709959
1-[3-[[(7aS)-3-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]oxy]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 10045543
propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate
CID 66676625
1,3-bis(6-methyl-3-pyridinyl)urea
CID 102308841
1-[3-[1-acetyl-5-(methoxymethyl)pyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68982755
4-[1-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethyl]piperazine-1-carboxylic acid
CID 68971267
1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 10000211

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[(1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-5-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[3-fluoro-5-[(1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-5-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea (CID 68969614) is 1-[3-fluoro-5-[(1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-5-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[3-fluoro-5-[(1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-5-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[3-fluoro-5-[(1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-5-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea is Cc1ccc(NC(=O)Nc2cc(F)cc(CC3CNCC4C(=O)OCN34)c2)cn1.
What is the InChIKey of 1-[3-fluoro-5-[(1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-5-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is FXOFUCCYQMVMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-12-2-3-15(8-23-12)24-20(28)25-16-5-13(4-14(21)7-16)6-17-9-22-10-18-19(27)29-11-26(17)18/h2-5,7-8,17-18,22H,6,9-11H2,1H3,(H2,24,25,28).
What are the key properties of 1-[3-fluoro-5-[(1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-5-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
1-[3-fluoro-5-[(1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-5-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 399.43 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-[(1-oxo-3,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-5-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 68969614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).