1,2-difluoro-3-methoxybenzene;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide;6-oxa-3-azabicyclo[3.1.1]heptane-3-carbaldehyde

C25H31F2N3O5 — CID 166159460

IUPAC1,2-difluoro-3-methoxybenzene;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide;6-oxa-3-azabicyclo[3.1.1]heptane-3-carbaldehyde
SMILESCOc1cccc(F)c1F.Cc1cc(NC(=O)C2CCC(C)O2)ccn1.O=CN1CC2CC(C1)O2
InChIInChI=1S/C12H16N2O2.C7H6F2O.C6H9NO2/c1-8-7-10(5-6-13-8)14-12(15)11-4-3-9(2)16-11;1-10-6-4-2-3-5(8)7(6)9;8-4-7-2-5-1-6(3-7)9-5/h5-7,9,11H,3-4H2,1-2H3,(H,13,14,15);2-4H,1H3;4-6H,1-3H2
InChIKeySMSVVLNQACUPRD-UHFFFAOYSA-N
MW491.54 g/mol
LogP3.49
Rot. Bonds4

About 1,2-difluoro-3-methoxybenzene;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide;6-oxa-3-azabicyclo[3.1.1]heptane-3-carbaldehyde

1,2-difluoro-3-methoxybenzene;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide;6-oxa-3-azabicyclo[3.1.1]heptane-3-carbaldehyde (PubChem CID 166159460) has the molecular formula C25H31F2N3O5 and a molecular weight of 491.54 g/mol. Its IUPAC name is 1,2-difluoro-3-methoxybenzene;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide;6-oxa-3-azabicyclo[3.1.1]heptane-3-carbaldehyde.

Molecular Properties

Compound Name1,2-difluoro-3-methoxybenzene;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide;6-oxa-3-azabicyclo[3.1.1]heptane-3-carbaldehyde
PubChem CID166159460
Molecular FormulaC25H31F2N3O5
Molecular Weight491.54 g/mol
Exact Mass491.22
IUPAC Name1,2-difluoro-3-methoxybenzene;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide;6-oxa-3-azabicyclo[3.1.1]heptane-3-carbaldehyde
SMILESCOc1cccc(F)c1F.Cc1cc(NC(=O)C2CCC(C)O2)ccn1.O=CN1CC2CC(C1)O2
InChIInChI=1S/C12H16N2O2.C7H6F2O.C6H9NO2/c1-8-7-10(5-6-13-8)14-12(15)11-4-3-9(2)16-11;1-10-6-4-2-3-5(8)7(6)9;8-4-7-2-5-1-6(3-7)9-5/h5-7,9,11H,3-4H2,1-2H3,(H,13,14,15);2-4H,1H3;4-6H,1-3H2
InChIKeySMSVVLNQACUPRD-UHFFFAOYSA-N
XLogP3.49
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1,2-difluoro-3-methoxybenzene;5-methyl-N-[2-(methylamino)-4-pyridinyl]oxolane-2-carboxamide
CID 166161077
N-(3H-benzimidazol-5-yl)-5-methyloxolane-2-carboxamide;1,2-difluoro-3-methoxybenzene
CID 166160168
1,2-difluoro-3-methoxybenzene;ethane;5-methyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide
CID 166161169
1-(cyclopropylmethoxy)-2-fluoro-3-methoxybenzene;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide
CID 166159794
1,2-difluoro-3-methoxybenzene;N-[2-(hydroxymethyl)-3-methylimidazol-4-yl]-5-methyloxolane-2-carboxamide
CID 166160892
1,2-difluoro-3-methoxybenzene;ethane;N-[2-[2-(methylamino)ethoxy]ethyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide
CID 177357824
1-(difluoromethoxy)-2,3-difluorobenzene;methyl 4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxylate
CID 177358357
1,2-difluoro-3-methoxybenzene;(2R)-N-(3-hydroxy-2,3-dihydrofuro[3,2-b]pyridin-6-yl)-5-methyloxolane-2-carboxamide
CID 166160281
N-[2-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl)-4-pyridinyl]-5-methyloxolane-2-carboxamide;1,2-difluoro-3-methoxybenzene
CID 166159273
1-cyclobutyloxy-2,3-difluorobenzene;formonitrile;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide
CID 166159830
1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate
CID 178082904
1,2-difluoro-3-methoxybenzene;4-(oxolane-2-carbonylamino)pyridine-2-carboxamide
CID 156750201

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-methoxybenzene;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide;6-oxa-3-azabicyclo[3.1.1]heptane-3-carbaldehyde?
The IUPAC name of 1,2-difluoro-3-methoxybenzene;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide;6-oxa-3-azabicyclo[3.1.1]heptane-3-carbaldehyde (CID 166159460) is 1,2-difluoro-3-methoxybenzene;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide;6-oxa-3-azabicyclo[3.1.1]heptane-3-carbaldehyde.
What is the SMILES notation for 1,2-difluoro-3-methoxybenzene;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide;6-oxa-3-azabicyclo[3.1.1]heptane-3-carbaldehyde?
The canonical SMILES for 1,2-difluoro-3-methoxybenzene;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide;6-oxa-3-azabicyclo[3.1.1]heptane-3-carbaldehyde is COc1cccc(F)c1F.Cc1cc(NC(=O)C2CCC(C)O2)ccn1.O=CN1CC2CC(C1)O2.
What is the InChIKey of 1,2-difluoro-3-methoxybenzene;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide;6-oxa-3-azabicyclo[3.1.1]heptane-3-carbaldehyde?
The InChIKey is SMSVVLNQACUPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.C7H6F2O.C6H9NO2/c1-8-7-10(5-6-13-8)14-12(15)11-4-3-9(2)16-11;1-10-6-4-2-3-5(8)7(6)9;8-4-7-2-5-1-6(3-7)9-5/h5-7,9,11H,3-4H2,1-2H3,(H,13,14,15);2-4H,1H3;4-6H,1-3H2.
What are the key properties of 1,2-difluoro-3-methoxybenzene;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide;6-oxa-3-azabicyclo[3.1.1]heptane-3-carbaldehyde?
1,2-difluoro-3-methoxybenzene;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide;6-oxa-3-azabicyclo[3.1.1]heptane-3-carbaldehyde has a molecular weight of 491.54 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-methoxybenzene;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide;6-oxa-3-azabicyclo[3.1.1]heptane-3-carbaldehyde is sourced from PubChem (CID 166159460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).