1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-spiro[2.5]octan-2-ylurea

C18H22F2N2O4 — CID 166195967

IUPAC1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-spiro[2.5]octan-2-ylurea
SMILESO=C(NCc1cc2c(cc1OC(F)F)OCO2)NC1CC12CCCCC2
InChIInChI=1S/C18H22F2N2O4/c19-16(20)26-12-7-14-13(24-10-25-14)6-11(12)9-21-17(23)22-15-8-18(15)4-2-1-3-5-18/h6-7,15-16H,1-5,8-10H2,(H2,21,22,23)
InChIKeyMQIAWFQQKKMEOR-UHFFFAOYSA-N
MW368.38 g/mol
LogP3.54
Rot. Bonds5

About 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-spiro[2.5]octan-2-ylurea

1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-spiro[2.5]octan-2-ylurea (PubChem CID 166195967) has the molecular formula C18H22F2N2O4 and a molecular weight of 368.38 g/mol. Its IUPAC name is 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-spiro[2.5]octan-2-ylurea.

Molecular Properties

Compound Name1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-spiro[2.5]octan-2-ylurea
PubChem CID166195967
Molecular FormulaC18H22F2N2O4
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Name1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-spiro[2.5]octan-2-ylurea
SMILESO=C(NCc1cc2c(cc1OC(F)F)OCO2)NC1CC12CCCCC2
InChIInChI=1S/C18H22F2N2O4/c19-16(20)26-12-7-14-13(24-10-25-14)6-11(12)9-21-17(23)22-15-8-18(15)4-2-1-3-5-18/h6-7,15-16H,1-5,8-10H2,(H2,21,22,23)
InChIKeyMQIAWFQQKKMEOR-UHFFFAOYSA-N
XLogP3.54
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-spiro[2.5]octan-2-ylurea?
The IUPAC name of 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-spiro[2.5]octan-2-ylurea (CID 166195967) is 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-spiro[2.5]octan-2-ylurea.
What is the SMILES notation for 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-spiro[2.5]octan-2-ylurea?
The canonical SMILES for 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-spiro[2.5]octan-2-ylurea is O=C(NCc1cc2c(cc1OC(F)F)OCO2)NC1CC12CCCCC2.
What is the InChIKey of 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-spiro[2.5]octan-2-ylurea?
The InChIKey is MQIAWFQQKKMEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O4/c19-16(20)26-12-7-14-13(24-10-25-14)6-11(12)9-21-17(23)22-15-8-18(15)4-2-1-3-5-18/h6-7,15-16H,1-5,8-10H2,(H2,21,22,23).
What are the key properties of 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-spiro[2.5]octan-2-ylurea?
1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-spiro[2.5]octan-2-ylurea has a molecular weight of 368.38 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-spiro[2.5]octan-2-ylurea is sourced from PubChem (CID 166195967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).