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

C18H22FN3O3 — CID 166624056

IUPAC(1S,5R)-7-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(C(=O)C1(Cc3ccccc3F)CNC1)C2
InChIInChI=1S/C18H22FN3O3/c19-15-4-2-1-3-12(15)5-18(10-20-11-18)17(24)22-6-13-8-25-9-14(7-22)21-16(13)23/h1-4,13-14,20H,5-11H2,(H,21,23)/t13-,14+/m1/s1
InChIKeyPDSROEYFQYFBDX-KGLIPLIRSA-N
MW347.39 g/mol
LogP-0.07
Rot. Bonds3

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

(1S,5R)-7-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 166624056) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is (1S,5R)-7-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID166624056
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name(1S,5R)-7-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(C(=O)C1(Cc3ccccc3F)CNC1)C2
InChIInChI=1S/C18H22FN3O3/c19-15-4-2-1-3-12(15)5-18(10-20-11-18)17(24)22-6-13-8-25-9-14(7-22)21-16(13)23/h1-4,13-14,20H,5-11H2,(H,21,23)/t13-,14+/m1/s1
InChIKeyPDSROEYFQYFBDX-KGLIPLIRSA-N
XLogP-0.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 166624056) is (1S,5R)-7-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@@H]2COC[C@H]1CN(C(=O)C1(Cc3ccccc3F)CNC1)C2.
What is the InChIKey of (1S,5R)-7-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is PDSROEYFQYFBDX-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H22FN3O3/c19-15-4-2-1-3-12(15)5-18(10-20-11-18)17(24)22-6-13-8-25-9-14(7-22)21-16(13)23/h1-4,13-14,20H,5-11H2,(H,21,23)/t13-,14+/m1/s1.
What are the key properties of (1S,5R)-7-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 347.39 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 166624056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).