1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea

C15H17FN4O3 — CID 97338167

IUPAC1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
SMILESCc1noc(CNC(=O)N[C@@H]2CCCOc3cc(F)ccc32)n1
InChIInChI=1S/C15H17FN4O3/c1-9-18-14(23-20-9)8-17-15(21)19-12-3-2-6-22-13-7-10(16)4-5-11(12)13/h4-5,7,12H,2-3,6,8H2,1H3,(H2,17,19,21)/t12-/m1/s1
InChIKeyGIRIVFYSBFWDGB-GFCCVEGCSA-N
MW320.32 g/mol
LogP2.23
Rot. Bonds3

About 1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea

1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea (PubChem CID 97338167) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is 1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
PubChem CID97338167
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC Name1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
SMILESCc1noc(CNC(=O)N[C@@H]2CCCOc3cc(F)ccc32)n1
InChIInChI=1S/C15H17FN4O3/c1-9-18-14(23-20-9)8-17-15(21)19-12-3-2-6-22-13-7-10(16)4-5-11(12)13/h4-5,7,12H,2-3,6,8H2,1H3,(H2,17,19,21)/t12-/m1/s1
InChIKeyGIRIVFYSBFWDGB-GFCCVEGCSA-N
XLogP2.23
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea with MolForge

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Launch Full Analysis

Related Compounds

N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 99821061
1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 154805152
5-cyano-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methylpyridine-2-carboxamide
CID 97259632
1-cyclopropyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 115578476
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-phenylcyclohexyl)urea
CID 56823999
(2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide
CID 120641361
1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 75446547
1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 124888924
2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122009201
1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide
CID 124616390
1-benzyl-3-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)urea
CID 110750884
4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
CID 122138652

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea?
The IUPAC name of 1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea (CID 97338167) is 1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea?
The canonical SMILES for 1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea is Cc1noc(CNC(=O)N[C@@H]2CCCOc3cc(F)ccc32)n1.
What is the InChIKey of 1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea?
The InChIKey is GIRIVFYSBFWDGB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17FN4O3/c1-9-18-14(23-20-9)8-17-15(21)19-12-3-2-6-22-13-7-10(16)4-5-11(12)13/h4-5,7,12H,2-3,6,8H2,1H3,(H2,17,19,21)/t12-/m1/s1.
What are the key properties of 1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea?
1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea has a molecular weight of 320.32 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea is sourced from PubChem (CID 97338167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).