3-(9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carbonyl)-4-methylchromen-2-one

C19H21NO4 — CID 86778555

IUPAC3-(9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carbonyl)-4-methylchromen-2-one
SMILESCc1c(C(=O)N2CC3CCCC(C2)C3O)c(=O)oc2ccccc12
InChIInChI=1S/C19H21NO4/c1-11-14-7-2-3-8-15(14)24-19(23)16(11)18(22)20-9-12-5-4-6-13(10-20)17(12)21/h2-3,7-8,12-13,17,21H,4-6,9-10H2,1H3
InChIKeyPEYZMLNWEKZKFW-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.33
Rot. Bonds1

About 3-(9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carbonyl)-4-methylchromen-2-one

3-(9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carbonyl)-4-methylchromen-2-one (PubChem CID 86778555) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-(9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carbonyl)-4-methylchromen-2-one.

Molecular Properties

Compound Name3-(9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carbonyl)-4-methylchromen-2-one
PubChem CID86778555
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name3-(9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carbonyl)-4-methylchromen-2-one
SMILESCc1c(C(=O)N2CC3CCCC(C2)C3O)c(=O)oc2ccccc12
InChIInChI=1S/C19H21NO4/c1-11-14-7-2-3-8-15(14)24-19(23)16(11)18(22)20-9-12-5-4-6-13(10-20)17(12)21/h2-3,7-8,12-13,17,21H,4-6,9-10H2,1H3
InChIKeyPEYZMLNWEKZKFW-UHFFFAOYSA-N
XLogP2.33
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.33
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

3-(4-aminopiperidine-1-carbonyl)-4-methylchromen-2-one;hydrochloride
CID 119375931
4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]chromen-2-one
CID 119397937
4-methyl-3-[(3S)-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carbonyl]chromen-2-one
CID 99827036
(3-methyl-1-benzofuran-2-yl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 888224
3-[(E)-3-cyclohexylprop-2-enoyl]-4-methylchromen-2-one;propane
CID 91459180
4-methyl-2-oxo-N-(pyrrolidin-2-ylmethyl)chromene-3-carboxamide;hydrochloride
CID 119513544
N-(4-aminocyclohexyl)-4-methyl-2-oxochromene-3-carboxamide
CID 119477940
6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one
CID 99707180
N-(4-aminocyclohexyl)-4-methyl-2-oxochromene-3-carboxamide;hydrochloride
CID 119477939
6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one
CID 119491505
1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46956503
(3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122112580

Frequently Asked Questions

What is the IUPAC name of 3-(9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carbonyl)-4-methylchromen-2-one?
The IUPAC name of 3-(9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carbonyl)-4-methylchromen-2-one (CID 86778555) is 3-(9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carbonyl)-4-methylchromen-2-one.
What is the SMILES notation for 3-(9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carbonyl)-4-methylchromen-2-one?
The canonical SMILES for 3-(9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carbonyl)-4-methylchromen-2-one is Cc1c(C(=O)N2CC3CCCC(C2)C3O)c(=O)oc2ccccc12.
What is the InChIKey of 3-(9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carbonyl)-4-methylchromen-2-one?
The InChIKey is PEYZMLNWEKZKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-11-14-7-2-3-8-15(14)24-19(23)16(11)18(22)20-9-12-5-4-6-13(10-20)17(12)21/h2-3,7-8,12-13,17,21H,4-6,9-10H2,1H3.
What are the key properties of 3-(9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carbonyl)-4-methylchromen-2-one?
3-(9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carbonyl)-4-methylchromen-2-one has a molecular weight of 327.38 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carbonyl)-4-methylchromen-2-one is sourced from PubChem (CID 86778555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).