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

C21H25N3O3 — CID 154819930

IUPAC1-[(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
SMILESC[C@@H]1CN2C[C@H](NC(=O)Nc3ccc(Oc4ccccc4)cc3)C[C@H]2CO1
InChIInChI=1S/C21H25N3O3/c1-15-12-24-13-17(11-18(24)14-26-15)23-21(25)22-16-7-9-20(10-8-16)27-19-5-3-2-4-6-19/h2-10,15,17-18H,11-14H2,1H3,(H2,22,23,25)/t15-,17-,18+/m1/s1
InChIKeyCAVKNWFQQPSUTK-NXHRZFHOSA-N
MW367.45 g/mol
LogP3.46
Rot. Bonds4

About 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

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 (PubChem CID 154819930) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID154819930
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-[(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
SMILESC[C@@H]1CN2C[C@H](NC(=O)Nc3ccc(Oc4ccccc4)cc3)C[C@H]2CO1
InChIInChI=1S/C21H25N3O3/c1-15-12-24-13-17(11-18(24)14-26-15)23-21(25)22-16-7-9-20(10-8-16)27-19-5-3-2-4-6-19/h2-10,15,17-18H,11-14H2,1H3,(H2,22,23,25)/t15-,17-,18+/m1/s1
InChIKeyCAVKNWFQQPSUTK-NXHRZFHOSA-N
XLogP3.46
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[(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
N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide
CID 154820224
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-cyclobutyl-3-(4-phenoxyphenyl)urea
CID 23959001
1-(2,3-dihydro-1H-inden-2-yl)-3-(4-phenoxyphenyl)urea
CID 23734545
1-(1-acetylpiperidin-4-yl)-3-(4-phenoxyphenyl)urea
CID 25070785
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,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-methylphenoxy)acetamide
CID 154820695
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(difluoromethoxy)benzamide
CID 155508605
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-chlorophenyl)acetamide
CID 155505686
N-[(3S,7S,8aS)-3-methyl-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 155502753

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN2C[C@H](NC(=O)Nc3ccc(Oc4ccccc4)cc3)C[C@H]2CO1.
What is the InChIKey of 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?
The InChIKey is CAVKNWFQQPSUTK-NXHRZFHOSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-12-24-13-17(11-18(24)14-26-15)23-21(25)22-16-7-9-20(10-8-16)27-19-5-3-2-4-6-19/h2-10,15,17-18H,11-14H2,1H3,(H2,22,23,25)/t15-,17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 367.45 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154819930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).