1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-4-fluorophenyl)urea

C17H21ClFN3O2 — CID 155501113

IUPAC1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)N[C@@H]1C[C@H]2CO[C@@H](C3CC3)CN2C1
InChIInChI=1S/C17H21ClFN3O2/c18-14-6-11(3-4-15(14)19)20-17(23)21-12-5-13-9-24-16(10-1-2-10)8-22(13)7-12/h3-4,6,10,12-13,16H,1-2,5,7-9H2,(H2,20,21,23)/t12-,13+,16-/m1/s1
InChIKeyGBUQSDDCQLVPSA-DVOMOZLQSA-N
MW353.83 g/mol
LogP2.85
Rot. Bonds3

About 1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-4-fluorophenyl)urea

1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-4-fluorophenyl)urea (PubChem CID 155501113) has the molecular formula C17H21ClFN3O2 and a molecular weight of 353.83 g/mol. Its IUPAC name is 1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-4-fluorophenyl)urea
PubChem CID155501113
Molecular FormulaC17H21ClFN3O2
Molecular Weight353.83 g/mol
Exact Mass353.13
IUPAC Name1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)N[C@@H]1C[C@H]2CO[C@@H](C3CC3)CN2C1
InChIInChI=1S/C17H21ClFN3O2/c18-14-6-11(3-4-15(14)19)20-17(23)21-12-5-13-9-24-16(10-1-2-10)8-22(13)7-12/h3-4,6,10,12-13,16H,1-2,5,7-9H2,(H2,20,21,23)/t12-,13+,16-/m1/s1
InChIKeyGBUQSDDCQLVPSA-DVOMOZLQSA-N
XLogP2.85
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-4-fluorophenyl)urea with MolForge

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Related Compounds

1-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-phenylurea
CID 154818688
1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 155497943
1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-fluorophenyl)urea
CID 154820568
1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methylsulfanylphenyl)urea
CID 155502548
1-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methoxyphenyl)urea
CID 154817545
N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-chlorobenzamide
CID 155506929
N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3,5-dichlorobenzamide
CID 154823870
1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 110706232
1-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3,4-dimethoxyphenyl)urea
CID 155509748
1-(3-chloro-4-fluorophenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876969
1-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-2-methylphenyl)urea
CID 155498559
N-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-benzofuran-2-carboxamide
CID 154823074

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-4-fluorophenyl)urea?
The IUPAC name of 1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-4-fluorophenyl)urea (CID 155501113) is 1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-4-fluorophenyl)urea.
What is the SMILES notation for 1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-4-fluorophenyl)urea?
The canonical SMILES for 1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-4-fluorophenyl)urea is O=C(Nc1ccc(F)c(Cl)c1)N[C@@H]1C[C@H]2CO[C@@H](C3CC3)CN2C1.
What is the InChIKey of 1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-4-fluorophenyl)urea?
The InChIKey is GBUQSDDCQLVPSA-DVOMOZLQSA-N. The full InChI is InChI=1S/C17H21ClFN3O2/c18-14-6-11(3-4-15(14)19)20-17(23)21-12-5-13-9-24-16(10-1-2-10)8-22(13)7-12/h3-4,6,10,12-13,16H,1-2,5,7-9H2,(H2,20,21,23)/t12-,13+,16-/m1/s1.
What are the key properties of 1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-4-fluorophenyl)urea?
1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-4-fluorophenyl)urea has a molecular weight of 353.83 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-4-fluorophenyl)urea is sourced from PubChem (CID 155501113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).