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

C16H21F2N3O3 — CID 154821902

IUPAC1-[(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
SMILESO=C(Nc1cc(F)ccc1F)N[C@H]1C[C@H]2CO[C@@H](CCO)CN2C1
InChIInChI=1S/C16H21F2N3O3/c17-10-1-2-14(18)15(5-10)20-16(23)19-11-6-12-9-24-13(3-4-22)8-21(12)7-11/h1-2,5,11-13,22H,3-4,6-9H2,(H2,19,20,23)/t11-,12-,13-/m0/s1
InChIKeyPDMHTUITNNCFKT-AVGNSLFASA-N
MW341.36 g/mol
LogP1.31
Rot. Bonds4

About 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

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 (PubChem CID 154821902) has the molecular formula C16H21F2N3O3 and a molecular weight of 341.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID154821902
Molecular FormulaC16H21F2N3O3
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Name1-[(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
SMILESO=C(Nc1cc(F)ccc1F)N[C@H]1C[C@H]2CO[C@@H](CCO)CN2C1
InChIInChI=1S/C16H21F2N3O3/c17-10-1-2-14(18)15(5-10)20-16(23)19-11-6-12-9-24-13(3-4-22)8-21(12)7-11/h1-2,5,11-13,22H,3-4,6-9H2,(H2,19,20,23)/t11-,12-,13-/m0/s1
InChIKeyPDMHTUITNNCFKT-AVGNSLFASA-N
XLogP1.31
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-4-carboxamide
CID 155495843
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-ethylbenzamide
CID 155509981
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzamide
CID 154819353
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
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methylpyrazole-3-carboxamide
CID 154569786
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-ethoxybenzamide
CID 155499431
4-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61182622
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methoxypyridine-4-carboxamide
CID 154818971
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-tert-butylpyrrole-3-carboxamide
CID 155504994
3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63043354
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-methoxyphenyl)benzamide
CID 155506896
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-methoxy-1H-indole-2-carboxamide
CID 155509396

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1cc(F)ccc1F)N[C@H]1C[C@H]2CO[C@@H](CCO)CN2C1.
What is the InChIKey of 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?
The InChIKey is PDMHTUITNNCFKT-AVGNSLFASA-N. The full InChI is InChI=1S/C16H21F2N3O3/c17-10-1-2-14(18)15(5-10)20-16(23)19-11-6-12-9-24-13(3-4-22)8-21(12)7-11/h1-2,5,11-13,22H,3-4,6-9H2,(H2,19,20,23)/t11-,12-,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 341.36 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154821902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).