4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one

C22H27NO3 — CID 9265799

IUPAC4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CNCC34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1
InChIInChI=1S/C22H27NO3/c1-25-18-2-3-19-17(7-21(24)26-20(19)8-18)12-23-13-22-9-14-4-15(10-22)6-16(5-14)11-22/h2-3,7-8,14-16,23H,4-6,9-13H2,1H3
InChIKeySENMOQZFMDSXRU-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.11
Rot. Bonds5

About 4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one

4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one (PubChem CID 9265799) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one
PubChem CID9265799
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CNCC34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1
InChIInChI=1S/C22H27NO3/c1-25-18-2-3-19-17(7-21(24)26-20(19)8-18)12-23-13-22-9-14-4-15(10-22)6-16(5-14)11-22/h2-3,7-8,14-16,23H,4-6,9-13H2,1H3
InChIKeySENMOQZFMDSXRU-UHFFFAOYSA-N
XLogP4.11
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one
CID 9265675
4-[(1-adamantylamino)methyl]-7-methylchromen-2-one
CID 7536831
4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one
CID 51684418
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 8904752
1-[(7-methoxy-2-oxochromen-4-yl)methyl]pyrrolidine-2,5-dione
CID 7819577
4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one
CID 46262763
3-[(7-methoxy-2-oxochromen-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 3886642
4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 31429535
4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 8919735

Frequently Asked Questions

What is the IUPAC name of 4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one (CID 9265799) is 4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one is COc1ccc2c(CNCC34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1.
What is the InChIKey of 4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one?
The InChIKey is SENMOQZFMDSXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-25-18-2-3-19-17(7-21(24)26-20(19)8-18)12-23-13-22-9-14-4-15(10-22)6-16(5-14)11-22/h2-3,7-8,14-16,23H,4-6,9-13H2,1H3.
What are the key properties of 4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one?
4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one has a molecular weight of 353.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 9265799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).