N-(4,4-difluorocyclohexyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide

C18H19F2NO3 — CID 171909746

IUPACN-(4,4-difluorocyclohexyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide
SMILESCc1ccc2c(CC(=O)NC3CCC(F)(F)CC3)cc(=O)oc2c1
InChIInChI=1S/C18H19F2NO3/c1-11-2-3-14-12(10-17(23)24-15(14)8-11)9-16(22)21-13-4-6-18(19,20)7-5-13/h2-3,8,10,13H,4-7,9H2,1H3,(H,21,22)
InChIKeyPOYQXMYQQUDMKC-UHFFFAOYSA-N
MW335.35 g/mol
LogP3.34
Rot. Bonds3

About N-(4,4-difluorocyclohexyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide

N-(4,4-difluorocyclohexyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide (PubChem CID 171909746) has the molecular formula C18H19F2NO3 and a molecular weight of 335.35 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide
PubChem CID171909746
Molecular FormulaC18H19F2NO3
Molecular Weight335.35 g/mol
Exact Mass335.13
IUPAC NameN-(4,4-difluorocyclohexyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide
SMILESCc1ccc2c(CC(=O)NC3CCC(F)(F)CC3)cc(=O)oc2c1
InChIInChI=1S/C18H19F2NO3/c1-11-2-3-14-12(10-17(23)24-15(14)8-11)9-16(22)21-13-4-6-18(19,20)7-5-13/h2-3,8,10,13H,4-7,9H2,1H3,(H,21,22)
InChIKeyPOYQXMYQQUDMKC-UHFFFAOYSA-N
XLogP3.34
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.34
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

2-(7-methyl-2-oxochromen-4-yl)-N-propan-2-ylacetamide
CID 40805355
N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-(7-methyl-2-oxochromen-4-yl)acetamide
CID 56749981
2-(7-methyl-2-oxochromen-4-yl)acetate
CID 4257034
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
2-(7-methyl-2-oxochromen-4-yl)-N-(2-phenylethyl)acetamide
CID 41180238
3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid
CID 12820491
N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(7-methyl-2-oxochromen-4-yl)acetamide
CID 45172256
7-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]chromen-2-one
CID 41180165
methyl (2S)-1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate
CID 171388451
4-[(1-adamantylamino)methyl]-7-methylchromen-2-one
CID 7536831
2-(7-methyl-2-oxochromen-4-yl)-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]acetamide
CID 171910173
N-(3-acetylphenyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide
CID 41180290

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide (CID 171909746) is N-(4,4-difluorocyclohexyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide is Cc1ccc2c(CC(=O)NC3CCC(F)(F)CC3)cc(=O)oc2c1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide?
The InChIKey is POYQXMYQQUDMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO3/c1-11-2-3-14-12(10-17(23)24-15(14)8-11)9-16(22)21-13-4-6-18(19,20)7-5-13/h2-3,8,10,13H,4-7,9H2,1H3,(H,21,22).
What are the key properties of N-(4,4-difluorocyclohexyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide?
N-(4,4-difluorocyclohexyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide has a molecular weight of 335.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide is sourced from PubChem (CID 171909746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).