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

C18H25N3O3 — CID 154817545

IUPAC1-[(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
SMILESCOc1cccc(NC(=O)N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)c1
InChIInChI=1S/C18H25N3O3/c1-23-16-4-2-3-13(8-16)19-18(22)20-14-7-15-11-24-17(12-5-6-12)10-21(15)9-14/h2-4,8,12,14-15,17H,5-7,9-11H2,1H3,(H2,19,20,22)/t14-,15-,17+/m0/s1
InChIKeyPEXAETFUPSXQRN-YQQAZPJKSA-N
MW331.42 g/mol
LogP2.07
Rot. Bonds4

About 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

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 (PubChem CID 154817545) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID154817545
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-[(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
SMILESCOc1cccc(NC(=O)N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)c1
InChIInChI=1S/C18H25N3O3/c1-23-16-4-2-3-13(8-16)19-18(22)20-14-7-15-11-24-17(12-5-6-12)10-21(15)9-14/h2-4,8,12,14-15,17H,5-7,9-11H2,1H3,(H2,19,20,22)/t14-,15-,17+/m0/s1
InChIKeyPEXAETFUPSXQRN-YQQAZPJKSA-N
XLogP2.07
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-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-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methoxyphenyl)urea
CID 1460691
1-(3-methoxyphenyl)-3-[3-[(3-methoxyphenyl)carbamoylamino]cyclohexyl]urea
CID 10295162
4-[(3-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190108
1-(3-methoxyphenyl)-3-pyrrolidin-3-ylurea
CID 61310941
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-[(3R,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-phenoxyphenyl)urea
CID 154819930
1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461728
1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea
CID 98109689

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(NC(=O)N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)c1.
What is the InChIKey of 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?
The InChIKey is PEXAETFUPSXQRN-YQQAZPJKSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-23-16-4-2-3-13(8-16)19-18(22)20-14-7-15-11-24-17(12-5-6-12)10-21(15)9-14/h2-4,8,12,14-15,17H,5-7,9-11H2,1H3,(H2,19,20,22)/t14-,15-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 331.42 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154817545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).