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

C19H26FN3O2 — CID 98763605

IUPAC1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
SMILESO=C(NC[C@H]1CN2CCC[C@H]2CO1)NCC1(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H26FN3O2/c20-15-5-3-14(4-6-15)19(7-8-19)13-22-18(24)21-10-17-11-23-9-1-2-16(23)12-25-17/h3-6,16-17H,1-2,7-13H2,(H2,21,22,24)/t16-,17-/m0/s1
InChIKeyORTPQLBQQPCPGC-IRXDYDNUSA-N
MW347.43 g/mol
LogP2.02
Rot. Bonds5

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

1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea (PubChem CID 98763605) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
PubChem CID98763605
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
SMILESO=C(NC[C@H]1CN2CCC[C@H]2CO1)NCC1(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H26FN3O2/c20-15-5-3-14(4-6-15)19(7-8-19)13-22-18(24)21-10-17-11-23-9-1-2-16(23)12-25-17/h3-6,16-17H,1-2,7-13H2,(H2,21,22,24)/t16-,17-/m0/s1
InChIKeyORTPQLBQQPCPGC-IRXDYDNUSA-N
XLogP2.02
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 95598163
1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 95598164
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852897
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-fluoro-2-iodobenzamide
CID 60616328
1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[(1S,2S)-2-phenylcyclopropyl]methyl]urea
CID 97081613
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81155836
1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2,3-dimethoxyphenyl)methyl]urea
CID 95598167
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea
CID 71990268
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111639810
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea
CID 115693118
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 95145108
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluoro-4-hydroxybenzamide
CID 104929726

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea (CID 98763605) is 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea is O=C(NC[C@H]1CN2CCC[C@H]2CO1)NCC1(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea?
The InChIKey is ORTPQLBQQPCPGC-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H26FN3O2/c20-15-5-3-14(4-6-15)19(7-8-19)13-22-18(24)21-10-17-11-23-9-1-2-16(23)12-25-17/h3-6,16-17H,1-2,7-13H2,(H2,21,22,24)/t16-,17-/m0/s1.
What are the key properties of 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea?
1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea has a molecular weight of 347.43 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 98763605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).