formic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C22H33N3O8 — CID 155971785

IUPACformic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(Cc1ccc(OCCN3CCOCC3)cc1)C2.O=CO.O=CO
InChIInChI=1S/C20H29N3O4.2CH2O2/c24-20-17-12-23(13-18(21-20)15-26-14-17)11-16-1-3-19(4-2-16)27-10-7-22-5-8-25-9-6-22;2*2-1-3/h1-4,17-18H,5-15H2,(H,21,24);2*1H,(H,2,3)/t17-,18+;;/m1../s1
InChIKeyRGSBFOMMZCGYKN-WCRQIBMVSA-N
MW467.52 g/mol
LogP-0.25
Rot. Bonds6

About formic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

formic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155971785) has the molecular formula C22H33N3O8 and a molecular weight of 467.52 g/mol. Its IUPAC name is formic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Nameformic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155971785
Molecular FormulaC22H33N3O8
Molecular Weight467.52 g/mol
Exact Mass467.23
IUPAC Nameformic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(Cc1ccc(OCCN3CCOCC3)cc1)C2.O=CO.O=CO
InChIInChI=1S/C20H29N3O4.2CH2O2/c24-20-17-12-23(13-18(21-20)15-26-14-17)11-16-1-3-19(4-2-16)27-10-7-22-5-8-25-9-6-22;2*2-1-3/h1-4,17-18H,5-15H2,(H,21,24);2*1H,(H,2,3)/t17-,18+;;/m1../s1
InChIKeyRGSBFOMMZCGYKN-WCRQIBMVSA-N
XLogP-0.25
TPSA137.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of formic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155971785) is formic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for formic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for formic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@@H]2COC[C@H]1CN(Cc1ccc(OCCN3CCOCC3)cc1)C2.O=CO.O=CO.
What is the InChIKey of formic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is RGSBFOMMZCGYKN-WCRQIBMVSA-N. The full InChI is InChI=1S/C20H29N3O4.2CH2O2/c24-20-17-12-23(13-18(21-20)15-26-14-17)11-16-1-3-19(4-2-16)27-10-7-22-5-8-25-9-6-22;2*2-1-3/h1-4,17-18H,5-15H2,(H,21,24);2*1H,(H,2,3)/t17-,18+;;/m1../s1.
What are the key properties of formic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
formic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 467.52 g/mol, XLogP of -0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155971785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).