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

C17H22FN3O2 — CID 154820568

IUPAC1-[(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
SMILESO=C(Nc1ccccc1F)N[C@@H]1C[C@H]2CO[C@@H](C3CC3)CN2C1
InChIInChI=1S/C17H22FN3O2/c18-14-3-1-2-4-15(14)20-17(22)19-12-7-13-10-23-16(11-5-6-11)9-21(13)8-12/h1-4,11-13,16H,5-10H2,(H2,19,20,22)/t12-,13+,16-/m1/s1
InChIKeyBNMNVUURNWVYKX-DVOMOZLQSA-N
MW319.38 g/mol
LogP2.20
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-(2-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-(2-fluorophenyl)urea (PubChem CID 154820568) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 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-(2-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-(2-fluorophenyl)urea
PubChem CID154820568
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
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-(2-fluorophenyl)urea
SMILESO=C(Nc1ccccc1F)N[C@@H]1C[C@H]2CO[C@@H](C3CC3)CN2C1
InChIInChI=1S/C17H22FN3O2/c18-14-3-1-2-4-15(14)20-17(22)19-12-7-13-10-23-16(11-5-6-11)9-21(13)8-12/h1-4,11-13,16H,5-10H2,(H2,19,20,22)/t12-,13+,16-/m1/s1
InChIKeyBNMNVUURNWVYKX-DVOMOZLQSA-N
XLogP2.20
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.20
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-(2-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-[(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
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-[(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
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,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[(4-methylphenyl)methyl]benzamide
CID 154817388
1-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2,5-difluorophenyl)urea
CID 154821902
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
N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide
CID 155504487
1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3354769
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
1-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-3-(2-fluorophenyl)urea
CID 95051771

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-(2-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-(2-fluorophenyl)urea (CID 154820568) 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-(2-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-(2-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-(2-fluorophenyl)urea is O=C(Nc1ccccc1F)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-(2-fluorophenyl)urea?
The InChIKey is BNMNVUURNWVYKX-DVOMOZLQSA-N. The full InChI is InChI=1S/C17H22FN3O2/c18-14-3-1-2-4-15(14)20-17(22)19-12-7-13-10-23-16(11-5-6-11)9-21(13)8-12/h1-4,11-13,16H,5-10H2,(H2,19,20,22)/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-(2-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-(2-fluorophenyl)urea has a molecular weight of 319.38 g/mol, XLogP of 2.20, 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-(2-fluorophenyl)urea is sourced from PubChem (CID 154820568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).