4-[(1-adamantylamino)methyl]-7-methylchromen-2-one

C21H25NO2 — CID 7536831

IUPAC4-[(1-adamantylamino)methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CNC34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1
InChIInChI=1S/C21H25NO2/c1-13-2-3-18-17(8-20(23)24-19(18)4-13)12-22-21-9-14-5-15(10-21)7-16(6-14)11-21/h2-4,8,14-16,22H,5-7,9-12H2,1H3
InChIKeyFENILBZJGRILGD-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.16
Rot. Bonds3

About 4-[(1-adamantylamino)methyl]-7-methylchromen-2-one

4-[(1-adamantylamino)methyl]-7-methylchromen-2-one (PubChem CID 7536831) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-[(1-adamantylamino)methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[(1-adamantylamino)methyl]-7-methylchromen-2-one
PubChem CID7536831
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name4-[(1-adamantylamino)methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CNC34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1
InChIInChI=1S/C21H25NO2/c1-13-2-3-18-17(8-20(23)24-19(18)4-13)12-22-21-9-14-5-15(10-21)7-16(6-14)11-21/h2-4,8,14-16,22H,5-7,9-12H2,1H3
InChIKeyFENILBZJGRILGD-UHFFFAOYSA-N
XLogP4.16
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate
CID 42903813
4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one
CID 9265799
4-[(4-fluoroanilino)methyl]-7-methylchromen-2-one
CID 25146135
2-(7-methyl-2-oxochromen-4-yl)-N-propan-2-ylacetamide
CID 40805355
(7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 3491815
N-(4,4-difluorocyclohexyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide
CID 171909746
2-(7-methyl-2-oxochromen-4-yl)acetate
CID 4257034
4-[(7-methyl-2-oxochromen-4-yl)methylamino]-8-oxa-2-azaspiro[4.5]decan-3-one
CID 146139673
4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one
CID 94454335
4-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-7-methylchromen-2-one
CID 71887630
2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid
CID 79788878

Frequently Asked Questions

What is the IUPAC name of 4-[(1-adamantylamino)methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[(1-adamantylamino)methyl]-7-methylchromen-2-one (CID 7536831) is 4-[(1-adamantylamino)methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[(1-adamantylamino)methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[(1-adamantylamino)methyl]-7-methylchromen-2-one is Cc1ccc2c(CNC34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1.
What is the InChIKey of 4-[(1-adamantylamino)methyl]-7-methylchromen-2-one?
The InChIKey is FENILBZJGRILGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-13-2-3-18-17(8-20(23)24-19(18)4-13)12-22-21-9-14-5-15(10-21)7-16(6-14)11-21/h2-4,8,14-16,22H,5-7,9-12H2,1H3.
What are the key properties of 4-[(1-adamantylamino)methyl]-7-methylchromen-2-one?
4-[(1-adamantylamino)methyl]-7-methylchromen-2-one has a molecular weight of 323.44 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-adamantylamino)methyl]-7-methylchromen-2-one is sourced from PubChem (CID 7536831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).