(1S,5R)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C17H19FN4O2 — CID 135104534

IUPAC(1S,5R)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(Cc1cnn(-c3ccccc3F)c1)C2
InChIInChI=1S/C17H19FN4O2/c18-15-3-1-2-4-16(15)22-7-12(5-19-22)6-21-8-13-10-24-11-14(9-21)20-17(13)23/h1-5,7,13-14H,6,8-11H2,(H,20,23)/t13-,14+/m1/s1
InChIKeyQXJKYDKWADDRIJ-KGLIPLIRSA-N
MW330.36 g/mol
LogP0.96
Rot. Bonds3

About (1S,5R)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135104534) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is (1S,5R)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135104534
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name(1S,5R)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(Cc1cnn(-c3ccccc3F)c1)C2
InChIInChI=1S/C17H19FN4O2/c18-15-3-1-2-4-16(15)22-7-12(5-19-22)6-21-8-13-10-24-11-14(9-21)20-17(13)23/h1-5,7,13-14H,6,8-11H2,(H,20,23)/t13-,14+/m1/s1
InChIKeyQXJKYDKWADDRIJ-KGLIPLIRSA-N
XLogP0.96
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135104534) is (1S,5R)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@@H]2COC[C@H]1CN(Cc1cnn(-c3ccccc3F)c1)C2.
What is the InChIKey of (1S,5R)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is QXJKYDKWADDRIJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H19FN4O2/c18-15-3-1-2-4-16(15)22-7-12(5-19-22)6-21-8-13-10-24-11-14(9-21)20-17(13)23/h1-5,7,13-14H,6,8-11H2,(H,20,23)/t13-,14+/m1/s1.
What are the key properties of (1S,5R)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 330.36 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135104534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).