formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone

C20H24N2O4 — CID 154916152

IUPACformic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)c1ccc3ccccc3c1)C2.O=CO
InChIInChI=1S/C19H22N2O2.CH2O2/c1-20-9-14-10-21(11-18(20)13-23-12-14)19(22)17-7-6-15-4-2-3-5-16(15)8-17;2-1-3/h2-8,14,18H,9-13H2,1H3;1H,(H,2,3)/t14-,18+;/m1./s1
InChIKeyFPXULTWGNLAXJK-CQZNTPMBSA-N
MW356.42 g/mol
LogP1.94
Rot. Bonds1

About formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone

formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone (PubChem CID 154916152) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Nameformic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone
PubChem CID154916152
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nameformic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)c1ccc3ccccc3c1)C2.O=CO
InChIInChI=1S/C19H22N2O2.CH2O2/c1-20-9-14-10-21(11-18(20)13-23-12-14)19(22)17-7-6-15-4-2-3-5-16(15)8-17;2-1-3/h2-8,14,18H,9-13H2,1H3;1H,(H,2,3)/t14-,18+;/m1./s1
InChIKeyFPXULTWGNLAXJK-CQZNTPMBSA-N
XLogP1.94
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154916847
formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(3-propan-2-yloxyphenyl)methanone
CID 154916341
[3-(2-ethoxyethoxy)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154918249
(3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154916077
[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-quinoxalin-6-ylmethanone
CID 155505420
(3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135110010
methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate
CID 155498685
(3,5-difluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135094345
formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 155972786
(3-fluoro-4-methoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135107168
[3-(4-hydroxyphenyl)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135099395
(2-ethylphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 166624500

Frequently Asked Questions

What is the IUPAC name of formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone?
The IUPAC name of formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone (CID 154916152) is formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone is CN1C[C@H]2COC[C@@H]1CN(C(=O)c1ccc3ccccc3c1)C2.O=CO.
What is the InChIKey of formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone?
The InChIKey is FPXULTWGNLAXJK-CQZNTPMBSA-N. The full InChI is InChI=1S/C19H22N2O2.CH2O2/c1-20-9-14-10-21(11-18(20)13-23-12-14)19(22)17-7-6-15-4-2-3-5-16(15)8-17;2-1-3/h2-8,14,18H,9-13H2,1H3;1H,(H,2,3)/t14-,18+;/m1./s1.
What are the key properties of formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone?
formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone has a molecular weight of 356.42 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 154916152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).