N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide

C30H29FN2O5 — CID 4586587

IUPACN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide
SMILESCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc(OC)c1
InChIInChI=1S/C30H29FN2O5/c1-3-15-32(30(36)22-7-6-8-25(16-22)37-2)19-28(34)33(17-21-11-13-24(31)14-12-21)18-23-20-38-27-10-5-4-9-26(27)29(23)35/h4-14,16,20H,3,15,17-19H2,1-2H3
InChIKeyPTCWOBAYFFGPCF-UHFFFAOYSA-N
MW516.57 g/mol
LogP5.02
Rot. Bonds10

About N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide (PubChem CID 4586587) has the molecular formula C30H29FN2O5 and a molecular weight of 516.57 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide
PubChem CID4586587
Molecular FormulaC30H29FN2O5
Molecular Weight516.57 g/mol
Exact Mass516.21
IUPAC NameN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide
SMILESCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc(OC)c1
InChIInChI=1S/C30H29FN2O5/c1-3-15-32(30(36)22-7-6-8-25(16-22)37-2)19-28(34)33(17-21-11-13-24(31)14-12-21)18-23-20-38-27-10-5-4-9-26(27)29(23)35/h4-14,16,20H,3,15,17-19H2,1-2H3
InChIKeyPTCWOBAYFFGPCF-UHFFFAOYSA-N
XLogP5.02
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide
CID 4997793
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
CID 4177386
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methylbutyl)benzamide
CID 3970267
N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 3575030
N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide
CID 3902971
4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 5116613
N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4004505
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide
CID 3443500
3-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 3936554
N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
CID 5042010
4-ethyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 5146064
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide
CID 3895526

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide (CID 4586587) is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide is CCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc(OC)c1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide?
The InChIKey is PTCWOBAYFFGPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O5/c1-3-15-32(30(36)22-7-6-8-25(16-22)37-2)19-28(34)33(17-21-11-13-24(31)14-12-21)18-23-20-38-27-10-5-4-9-26(27)29(23)35/h4-14,16,20H,3,15,17-19H2,1-2H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide?
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide has a molecular weight of 516.57 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide is sourced from PubChem (CID 4586587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).