1-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-2-methoxyphenyl]-3-(2-chloro-3-fluorophenyl)urea

C22H24ClFN4O4 — CID 67992738

IUPAC1-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-2-methoxyphenyl]-3-(2-chloro-3-fluorophenyl)urea
SMILESCOc1c(NC(=O)Nc2cccc(F)c2Cl)cccc1C(=O)N1CCN2CCOCC2C1
InChIInChI=1S/C22H24ClFN4O4/c1-31-20-15(21(29)28-9-8-27-10-11-32-13-14(27)12-28)4-2-7-18(20)26-22(30)25-17-6-3-5-16(24)19(17)23/h2-7,14H,8-13H2,1H3,(H2,25,26,30)
InChIKeyZTMBKVUCRFMSEX-UHFFFAOYSA-N
MW462.91 g/mol
LogP3.29
Rot. Bonds4

About 1-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-2-methoxyphenyl]-3-(2-chloro-3-fluorophenyl)urea

1-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-2-methoxyphenyl]-3-(2-chloro-3-fluorophenyl)urea (PubChem CID 67992738) has the molecular formula C22H24ClFN4O4 and a molecular weight of 462.91 g/mol. Its IUPAC name is 1-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-2-methoxyphenyl]-3-(2-chloro-3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-2-methoxyphenyl]-3-(2-chloro-3-fluorophenyl)urea
PubChem CID67992738
Molecular FormulaC22H24ClFN4O4
Molecular Weight462.91 g/mol
Exact Mass462.15
IUPAC Name1-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-2-methoxyphenyl]-3-(2-chloro-3-fluorophenyl)urea
SMILESCOc1c(NC(=O)Nc2cccc(F)c2Cl)cccc1C(=O)N1CCN2CCOCC2C1
InChIInChI=1S/C22H24ClFN4O4/c1-31-20-15(21(29)28-9-8-27-10-11-32-13-14(27)12-28)4-2-7-18(20)26-22(30)25-17-6-3-5-16(24)19(17)23/h2-7,14H,8-13H2,1H3,(H2,25,26,30)
InChIKeyZTMBKVUCRFMSEX-UHFFFAOYSA-N
XLogP3.29
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-2-methoxyphenyl]-3-(2-chloro-3-fluorophenyl)urea with MolForge

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Related Compounds

1-[3-[(9aS)-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-2-methoxyphenyl]-3-(2-chloro-3-fluorophenyl)urea
CID 67992743
3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl-(2-chloro-3-methoxyphenyl)methanone
CID 155573258
[(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155484750
N-(3-chloro-2-methoxyphenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 86837947
[(2R)-2-[(2-chlorophenyl)methyl]morpholin-4-yl]-(3-fluoro-2-methoxyphenyl)methanone
CID 95552061
3-(2-chloro-3-fluoroanilino)-4-[2-methoxy-3-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 88545412
[(3R,9aR)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155484563
[7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155457020
5-[(3R,9aS)-8-(2-chloro-3-methoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-chloro-2-fluorobenzonitrile
CID 155484679
methyl 2-[[(3S)-3-morpholin-4-ylpiperidine-1-carbonyl]amino]benzoate
CID 31015711
N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide
CID 91366451
(9aS)-N-[3-(propan-2-yloxymethyl)phenyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide
CID 124888522

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-2-methoxyphenyl]-3-(2-chloro-3-fluorophenyl)urea?
The IUPAC name of 1-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-2-methoxyphenyl]-3-(2-chloro-3-fluorophenyl)urea (CID 67992738) is 1-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-2-methoxyphenyl]-3-(2-chloro-3-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-2-methoxyphenyl]-3-(2-chloro-3-fluorophenyl)urea?
The canonical SMILES for 1-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-2-methoxyphenyl]-3-(2-chloro-3-fluorophenyl)urea is COc1c(NC(=O)Nc2cccc(F)c2Cl)cccc1C(=O)N1CCN2CCOCC2C1.
What is the InChIKey of 1-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-2-methoxyphenyl]-3-(2-chloro-3-fluorophenyl)urea?
The InChIKey is ZTMBKVUCRFMSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O4/c1-31-20-15(21(29)28-9-8-27-10-11-32-13-14(27)12-28)4-2-7-18(20)26-22(30)25-17-6-3-5-16(24)19(17)23/h2-7,14H,8-13H2,1H3,(H2,25,26,30).
What are the key properties of 1-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-2-methoxyphenyl]-3-(2-chloro-3-fluorophenyl)urea?
1-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-2-methoxyphenyl]-3-(2-chloro-3-fluorophenyl)urea has a molecular weight of 462.91 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-2-methoxyphenyl]-3-(2-chloro-3-fluorophenyl)urea is sourced from PubChem (CID 67992738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).