N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide

C30H27FN2O4 — CID 3311320

IUPACN-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C30H27FN2O4/c1-3-15-32(30(36)23-10-12-25(31)13-11-23)19-28(34)33(17-22-7-5-4-6-8-22)18-24-20-37-27-14-9-21(2)16-26(27)29(24)35/h3-14,16,20H,1,15,17-19H2,2H3
InChIKeyOTNSBRYIPDESNE-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.10
Rot. Bonds9

About N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide

N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide (PubChem CID 3311320) has the molecular formula C30H27FN2O4 and a molecular weight of 498.55 g/mol. Its IUPAC name is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
PubChem CID3311320
Molecular FormulaC30H27FN2O4
Molecular Weight498.55 g/mol
Exact Mass498.20
IUPAC NameN-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C30H27FN2O4/c1-3-15-32(30(36)23-10-12-25(31)13-11-23)19-28(34)33(17-22-7-5-4-6-8-22)18-24-20-37-27-14-9-21(2)16-26(27)29(24)35/h3-14,16,20H,1,15,17-19H2,2H3
InChIKeyOTNSBRYIPDESNE-UHFFFAOYSA-N
XLogP5.10
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide?
The IUPAC name of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide (CID 3311320) is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide?
The canonical SMILES for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide?
The InChIKey is OTNSBRYIPDESNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O4/c1-3-15-32(30(36)23-10-12-25(31)13-11-23)19-28(34)33(17-22-7-5-4-6-8-22)18-24-20-37-27-14-9-21(2)16-26(27)29(24)35/h3-14,16,20H,1,15,17-19H2,2H3.
What are the key properties of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide?
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide has a molecular weight of 498.55 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide is sourced from PubChem (CID 3311320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).