N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-nitrobenzamide

C31H30FN3O6 — CID 4002835

IUPACN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-nitrobenzamide
SMILESCC(C)CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H30FN3O6/c1-21(2)14-15-33(31(38)23-6-5-7-26(16-23)35(39)40)19-29(36)34(17-22-10-12-25(32)13-11-22)18-24-20-41-28-9-4-3-8-27(28)30(24)37/h3-13,16,20-21H,14-15,17-19H2,1-2H3
InChIKeyAMVGLTZPGNEFHG-UHFFFAOYSA-N
MW559.59 g/mol
LogP5.56
Rot. Bonds11

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

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-nitrobenzamide (PubChem CID 4002835) has the molecular formula C31H30FN3O6 and a molecular weight of 559.59 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-nitrobenzamide
PubChem CID4002835
Molecular FormulaC31H30FN3O6
Molecular Weight559.59 g/mol
Exact Mass559.21
IUPAC NameN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-nitrobenzamide
SMILESCC(C)CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H30FN3O6/c1-21(2)14-15-33(31(38)23-6-5-7-26(16-23)35(39)40)19-29(36)34(17-22-10-12-25(32)13-11-22)18-24-20-41-28-9-4-3-8-27(28)30(24)37/h3-13,16,20-21H,14-15,17-19H2,1-2H3
InChIKeyAMVGLTZPGNEFHG-UHFFFAOYSA-N
XLogP5.56
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(2-Methoxyphenyl)-1-piperidinyl](3-nitrophenyl)methanone
CID 2728024
7-Fluoro-2-[3-(morpholin-4-YL)propyl]-1-(3-nitrophenyl)-1H,2H,3H,9H-chromeno[2,3-C]pyrrole-3,9-dione
CID 4705279
3-[4-[3-(Trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-4-one
CID 2336545
{1-[3-(Dimethylamino)benzoyl]piperidin-3-yl}(5-fluoro-2-methoxyphenyl)methanone
CID 16191595
(6S)-4-(4-methoxybenzoyl)-1-[(4-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 122600869
(6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 122601018
1,4-Bis(5-nitro-2-(pentyloxy)benzoyl)piperazine
CID 3406813
1,4-Bis(2-methoxy-5-nitrobenzoyl)piperazine
CID 51056310
1,4-Bis(5-nitro-2-propoxybenzoyl)piperazine
CID 51060003
4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 139212922
7-Fluoro-2-(4-methoxybenzyl)-1-(3-nitrophenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 2960002
(2Z)-N-(3-Fluoro-4-methylphenyl)-2-[(2-methoxyphenyl)formamido]-3-(4-nitrophenyl)prop-2-enamide
CID 46497190

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-nitrobenzamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-nitrobenzamide (CID 4002835) is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-nitrobenzamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-nitrobenzamide is CC(C)CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-nitrobenzamide?
The InChIKey is AMVGLTZPGNEFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O6/c1-21(2)14-15-33(31(38)23-6-5-7-26(16-23)35(39)40)19-29(36)34(17-22-10-12-25(32)13-11-22)18-24-20-41-28-9-4-3-8-27(28)30(24)37/h3-13,16,20-21H,14-15,17-19H2,1-2H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-nitrobenzamide?
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-nitrobenzamide has a molecular weight of 559.59 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 6 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]-N-(3-methylbutyl)-3-nitrobenzamide is sourced from PubChem (CID 4002835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).