1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen

C15H23F2N3O2 — CID 168892249

IUPAC1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen
SMILESO=C(NCc1ccnc(OC(F)F)c1)NC1CC[C@@H]2CC[C@H]12.[H][H].[H][H]
InChIInChI=1S/C15H19F2N3O2.2H2/c16-14(17)22-13-7-9(5-6-18-13)8-19-15(21)20-12-4-2-10-1-3-11(10)12;;/h5-7,10-12,14H,1-4,8H2,(H2,19,20,21);2*1H/t10-,11-,12?;;/m0../s1
InChIKeyHZWGMVWMPKUNET-WSGVICLOSA-N
MW315.36 g/mol
LogP3.16
Rot. Bonds5

About 1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen

1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen (PubChem CID 168892249) has the molecular formula C15H23F2N3O2 and a molecular weight of 315.36 g/mol. Its IUPAC name is 1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen.

Molecular Properties

Compound Name1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen
PubChem CID168892249
Molecular FormulaC15H23F2N3O2
Molecular Weight315.36 g/mol
Exact Mass315.18
IUPAC Name1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen
SMILESO=C(NCc1ccnc(OC(F)F)c1)NC1CC[C@@H]2CC[C@H]12.[H][H].[H][H]
InChIInChI=1S/C15H19F2N3O2.2H2/c16-14(17)22-13-7-9(5-6-18-13)8-19-15(21)20-12-4-2-10-1-3-11(10)12;;/h5-7,10-12,14H,1-4,8H2,(H2,19,20,21);2*1H/t10-,11-,12?;;/m0../s1
InChIKeyHZWGMVWMPKUNET-WSGVICLOSA-N
XLogP3.16
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen with MolForge

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Related Compounds

1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen
CID 168892522
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea
CID 168892641
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3,3-dimethylcyclobutyl)urea;molecular hydrogen
CID 168892298
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea
CID 168892367
1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen
CID 168892336
1-[(1R)-3,3-difluorocyclohexyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea
CID 168892590
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea
CID 168891882
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethylcyclobutyl)urea
CID 168892460
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea
CID 168892654
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea
CID 168892244
1-[(2S)-2-bicyclo[2.2.0]hexanyl]-3-[[2-(difluoromethyl)-4-pyridinyl]methyl]urea
CID 168892531
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[[(3R)-3-fluoro-1-bicyclo[2.1.0]pentanyl]methyl]urea;molecular hydrogen
CID 168892181

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen?
The IUPAC name of 1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen (CID 168892249) is 1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen.
What is the SMILES notation for 1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen?
The canonical SMILES for 1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen is O=C(NCc1ccnc(OC(F)F)c1)NC1CC[C@@H]2CC[C@H]12.[H][H].[H][H].
What is the InChIKey of 1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen?
The InChIKey is HZWGMVWMPKUNET-WSGVICLOSA-N. The full InChI is InChI=1S/C15H19F2N3O2.2H2/c16-14(17)22-13-7-9(5-6-18-13)8-19-15(21)20-12-4-2-10-1-3-11(10)12;;/h5-7,10-12,14H,1-4,8H2,(H2,19,20,21);2*1H/t10-,11-,12?;;/m0../s1.
What are the key properties of 1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen?
1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen has a molecular weight of 315.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen is sourced from PubChem (CID 168892249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).