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

C18H26FN3O2 — CID 155503831

IUPAC1-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[(3-fluorophenyl)methyl]urea
SMILESCC(C)[C@@H]1CN2C[C@@H](NC(=O)NCc3cccc(F)c3)C[C@H]2CO1
InChIInChI=1S/C18H26FN3O2/c1-12(2)17-10-22-9-15(7-16(22)11-24-17)21-18(23)20-8-13-4-3-5-14(19)6-13/h3-6,12,15-17H,7-11H2,1-2H3,(H2,20,21,23)/t15-,16-,17-/m0/s1
InChIKeyJTLXWAAASVCJDC-ULQDDVLXSA-N
MW335.42 g/mol
LogP2.12
Rot. Bonds4

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

1-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[(3-fluorophenyl)methyl]urea (PubChem CID 155503831) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 1-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[(3-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[(3-fluorophenyl)methyl]urea
PubChem CID155503831
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name1-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[(3-fluorophenyl)methyl]urea
SMILESCC(C)[C@@H]1CN2C[C@@H](NC(=O)NCc3cccc(F)c3)C[C@H]2CO1
InChIInChI=1S/C18H26FN3O2/c1-12(2)17-10-22-9-15(7-16(22)11-24-17)21-18(23)20-8-13-4-3-5-14(19)6-13/h3-6,12,15-17H,7-11H2,1-2H3,(H2,20,21,23)/t15-,16-,17-/m0/s1
InChIKeyJTLXWAAASVCJDC-ULQDDVLXSA-N
XLogP2.12
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-fluorobenzamide
CID 155492169
1-cyclopropyl-3-[(3-fluorophenyl)methyl]urea
CID 47171959
N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-phenylphenyl)acetamide
CID 155494870
N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide
CID 155500603
N-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide
CID 155496257
6-amino-N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-2-carboxamide
CID 155497790
N-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide
CID 155494928
N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide
CID 154820278
1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea
CID 91768630
N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzenesulfonamide
CID 154822472
N-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 155497065
N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 155505828

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[(3-fluorophenyl)methyl]urea?
The IUPAC name of 1-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[(3-fluorophenyl)methyl]urea (CID 155503831) is 1-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[(3-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[(3-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[(3-fluorophenyl)methyl]urea is CC(C)[C@@H]1CN2C[C@@H](NC(=O)NCc3cccc(F)c3)C[C@H]2CO1.
What is the InChIKey of 1-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[(3-fluorophenyl)methyl]urea?
The InChIKey is JTLXWAAASVCJDC-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-12(2)17-10-22-9-15(7-16(22)11-24-17)21-18(23)20-8-13-4-3-5-14(19)6-13/h3-6,12,15-17H,7-11H2,1-2H3,(H2,20,21,23)/t15-,16-,17-/m0/s1.
What are the key properties of 1-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[(3-fluorophenyl)methyl]urea?
1-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 335.42 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 155503831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).