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

C18H21FN4O2 — CID 135119468

IUPAC(1S,5R)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(Cc1cnn(-c3cccc(F)c3)c1)C2
InChIInChI=1S/C18H21FN4O2/c1-21-17-10-22(9-14(18(21)24)11-25-12-17)7-13-6-20-23(8-13)16-4-2-3-15(19)5-16/h2-6,8,14,17H,7,9-12H2,1H3/t14-,17+/m1/s1
InChIKeyWGESBZMKBFPJME-PBHICJAKSA-N
MW344.39 g/mol
LogP1.30
Rot. Bonds3

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

(1S,5R)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135119468) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is (1S,5R)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135119468
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name(1S,5R)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(Cc1cnn(-c3cccc(F)c3)c1)C2
InChIInChI=1S/C18H21FN4O2/c1-21-17-10-22(9-14(18(21)24)11-25-12-17)7-13-6-20-23(8-13)16-4-2-3-15(19)5-16/h2-6,8,14,17H,7,9-12H2,1H3/t14-,17+/m1/s1
InChIKeyWGESBZMKBFPJME-PBHICJAKSA-N
XLogP1.30
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135119468) is (1S,5R)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CN1C(=O)[C@H]2COC[C@@H]1CN(Cc1cnn(-c3cccc(F)c3)c1)C2.
What is the InChIKey of (1S,5R)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is WGESBZMKBFPJME-PBHICJAKSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-21-17-10-22(9-14(18(21)24)11-25-12-17)7-13-6-20-23(8-13)16-4-2-3-15(19)5-16/h2-6,8,14,17H,7,9-12H2,1H3/t14-,17+/m1/s1.
What are the key properties of (1S,5R)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 344.39 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135119468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).