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

C22H22ClFN4O5 — CID 67992743

IUPAC1-[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
SMILESCOc1c(NC(=O)Nc2cccc(F)c2Cl)cccc1C(=O)N1CCN2C(=O)COC[C@@H]2C1
InChIInChI=1S/C22H22ClFN4O5/c1-32-20-14(21(30)27-8-9-28-13(10-27)11-33-12-18(28)29)4-2-7-17(20)26-22(31)25-16-6-3-5-15(24)19(16)23/h2-7,13H,8-12H2,1H3,(H2,25,26,31)/t13-/m0/s1
InChIKeyHERNTHISFHEDEP-ZDUSSCGKSA-N
MW476.89 g/mol
LogP2.81
Rot. Bonds4

About 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

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 (PubChem CID 67992743) has the molecular formula C22H22ClFN4O5 and a molecular weight of 476.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID67992743
Molecular FormulaC22H22ClFN4O5
Molecular Weight476.89 g/mol
Exact Mass476.13
IUPAC Name1-[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
SMILESCOc1c(NC(=O)Nc2cccc(F)c2Cl)cccc1C(=O)N1CCN2C(=O)COC[C@@H]2C1
InChIInChI=1S/C22H22ClFN4O5/c1-32-20-14(21(30)27-8-9-28-13(10-27)11-33-12-18(28)29)4-2-7-17(20)26-22(31)25-16-6-3-5-15(24)19(16)23/h2-7,13H,8-12H2,1H3,(H2,25,26,31)/t13-/m0/s1
InChIKeyHERNTHISFHEDEP-ZDUSSCGKSA-N
XLogP2.81
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl-(2-chloro-3-methoxyphenyl)methanone
CID 155573258
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
2-(2,3-difluorobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855932
(8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 125177866
[(2R)-2-[(2-chlorophenyl)methyl]morpholin-4-yl]-(3-fluoro-2-methoxyphenyl)methanone
CID 95552061
[(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
4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one
CID 56868853
(2-chloro-3-fluorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680247
3-[[2-(2-chloro-3-fluoroanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-methoxybenzoic acid;3-(2-chloro-3-fluoroanilino)-4-ethoxycyclobut-3-ene-1,2-dione
CID 158075928
2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
CID 95722755
[3-[(5-chloro-1,3-benzoxazol-2-yl)amino]piperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone
CID 134503162

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(NC(=O)Nc2cccc(F)c2Cl)cccc1C(=O)N1CCN2C(=O)COC[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is HERNTHISFHEDEP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22ClFN4O5/c1-32-20-14(21(30)27-8-9-28-13(10-27)11-33-12-18(28)29)4-2-7-17(20)26-22(31)25-16-6-3-5-15(24)19(16)23/h2-7,13H,8-12H2,1H3,(H2,25,26,31)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 476.89 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67992743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).