2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one

C21H24N2O4 — CID 162636179

IUPAC2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one
SMILESCN(C)C[C@H]1[C@@H]2CC[C@@]3(CN(C(=O)c4cc(=O)c5ccccc5o4)C[C@@H]13)O2
InChIInChI=1S/C21H24N2O4/c1-22(2)10-14-15-11-23(12-21(15)8-7-18(14)27-21)20(25)19-9-16(24)13-5-3-4-6-17(13)26-19/h3-6,9,14-15,18H,7-8,10-12H2,1-2H3/t14-,15+,18+,21+/m1/s1
InChIKeyREASKFLIEKPZQK-DQTJMLIDSA-N
MW368.43 g/mol
LogP1.97
Rot. Bonds3

About 2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one

2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one (PubChem CID 162636179) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one
PubChem CID162636179
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one
SMILESCN(C)C[C@H]1[C@@H]2CC[C@@]3(CN(C(=O)c4cc(=O)c5ccccc5o4)C[C@@H]13)O2
InChIInChI=1S/C21H24N2O4/c1-22(2)10-14-15-11-23(12-21(15)8-7-18(14)27-21)20(25)19-9-16(24)13-5-3-4-6-17(13)26-19/h3-6,9,14-15,18H,7-8,10-12H2,1-2H3/t14-,15+,18+,21+/m1/s1
InChIKeyREASKFLIEKPZQK-DQTJMLIDSA-N
XLogP1.97
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one with MolForge

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Related Compounds

1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-methyl-2-phenylpropan-1-one
CID 155492968
[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(1,3,7-trimethylindol-2-yl)methanone
CID 162636233
1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone
CID 154822380
(2-amino-1,3-thiazol-5-yl)-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 164698357
[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(3-fluoro-5-methylphenyl)methanone
CID 154820866
2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
CID 155509758
(2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 154816001
(2-amino-1,3-thiazol-4-yl)-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 163307919
(2,3-dichlorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone;formic acid
CID 163338129
2-(4-methylpiperidine-1-carbonyl)chromen-4-one
CID 26773752
1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-3-(3,5-dimethylphenyl)propan-1-one;formic acid
CID 155938693
2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one
CID 133131947

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one?
The IUPAC name of 2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one (CID 162636179) is 2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one?
The canonical SMILES for 2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one is CN(C)C[C@H]1[C@@H]2CC[C@@]3(CN(C(=O)c4cc(=O)c5ccccc5o4)C[C@@H]13)O2.
What is the InChIKey of 2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one?
The InChIKey is REASKFLIEKPZQK-DQTJMLIDSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-22(2)10-14-15-11-23(12-21(15)8-7-18(14)27-21)20(25)19-9-16(24)13-5-3-4-6-17(13)26-19/h3-6,9,14-15,18H,7-8,10-12H2,1-2H3/t14-,15+,18+,21+/m1/s1.
What are the key properties of 2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one?
2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one has a molecular weight of 368.43 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one is sourced from PubChem (CID 162636179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).