N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-fluorobenzamide

C31H31FN2O4 — CID 3378412

IUPACN-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-fluorobenzamide
SMILESCCCCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)c1cccc(F)c1
InChIInChI=1S/C31H31FN2O4/c1-3-4-15-33(31(37)24-11-8-12-26(32)17-24)20-29(35)34(18-23-9-6-5-7-10-23)19-25-21-38-28-14-13-22(2)16-27(28)30(25)36/h5-14,16-17,21H,3-4,15,18-20H2,1-2H3
InChIKeyDPMAYOPBPKXADF-UHFFFAOYSA-N
MW514.60 g/mol
LogP5.71
Rot. Bonds10

About N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-fluorobenzamide

N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-fluorobenzamide (PubChem CID 3378412) has the molecular formula C31H31FN2O4 and a molecular weight of 514.60 g/mol. Its IUPAC name is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-fluorobenzamide
PubChem CID3378412
Molecular FormulaC31H31FN2O4
Molecular Weight514.60 g/mol
Exact Mass514.23
IUPAC NameN-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-fluorobenzamide
SMILESCCCCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)c1cccc(F)c1
InChIInChI=1S/C31H31FN2O4/c1-3-4-15-33(31(37)24-11-8-12-26(32)17-24)20-29(35)34(18-23-9-6-5-7-10-23)19-25-21-38-28-14-13-22(2)16-27(28)30(25)36/h5-14,16-17,21H,3-4,15,18-20H2,1-2H3
InChIKeyDPMAYOPBPKXADF-UHFFFAOYSA-N
XLogP5.71
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-fluorobenzamide 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]-N-butyl-3-fluorobenzamide?
The IUPAC name of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-fluorobenzamide (CID 3378412) is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-fluorobenzamide.
What is the SMILES notation for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-fluorobenzamide?
The canonical SMILES for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-fluorobenzamide is CCCCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)c1cccc(F)c1.
What is the InChIKey of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-fluorobenzamide?
The InChIKey is DPMAYOPBPKXADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O4/c1-3-4-15-33(31(37)24-11-8-12-26(32)17-24)20-29(35)34(18-23-9-6-5-7-10-23)19-25-21-38-28-14-13-22(2)16-27(28)30(25)36/h5-14,16-17,21H,3-4,15,18-20H2,1-2H3.
What are the key properties of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-fluorobenzamide?
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-fluorobenzamide has a molecular weight of 514.60 g/mol, XLogP of 5.71, 10 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]-N-butyl-3-fluorobenzamide is sourced from PubChem (CID 3378412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).