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

C29H26FN3O7 — CID 4181747

IUPACN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
SMILESCOCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H26FN3O7/c1-39-14-13-31(29(36)21-5-4-6-24(15-21)33(37)38)18-27(34)32(16-20-9-11-23(30)12-10-20)17-22-19-40-26-8-3-2-7-25(26)28(22)35/h2-12,15,19H,13-14,16-18H2,1H3
InChIKeyBZHNYHFNKDDPAI-UHFFFAOYSA-N
MW547.54 g/mol
LogP4.16
Rot. Bonds11

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

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide (PubChem CID 4181747) has the molecular formula C29H26FN3O7 and a molecular weight of 547.54 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
PubChem CID4181747
Molecular FormulaC29H26FN3O7
Molecular Weight547.54 g/mol
Exact Mass547.18
IUPAC NameN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
SMILESCOCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H26FN3O7/c1-39-14-13-31(29(36)21-5-4-6-24(15-21)33(37)38)18-27(34)32(16-20-9-11-23(30)12-10-20)17-22-19-40-26-8-3-2-7-25(26)28(22)35/h2-12,15,19H,13-14,16-18H2,1H3
InChIKeyBZHNYHFNKDDPAI-UHFFFAOYSA-N
XLogP4.16
TPSA123.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.54
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
(6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 122601018
1-[4-(2-Methoxyphenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethane-1,2-dione
CID 53383766
1,4-Bis(2-methoxy-5-nitrobenzoyl)piperazine
CID 51056310
4-(2-fluoro-5-nitrobenzoyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 134845670
4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 139212922
2-(2-(Dimethylamino)ethyl)-1-(4-nitrophenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 3761601
7-Fluoro-2-(2-methoxyethyl)-1-(4-nitrophenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 2956214
7-Fluoro-2-(4-methoxybenzyl)-1-(4-nitrophenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 2958942
7-Fluoro-2-(4-methoxybenzyl)-1-(3-nitrophenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 2960002
3-nitro-2-benzyloxy-N-[1-(4-fluorophenyl)-ethyl)-benzamide
CID 18551366

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide (CID 4181747) is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide is COCCN(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-(2-methoxyethyl)-3-nitrobenzamide?
The InChIKey is BZHNYHFNKDDPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O7/c1-39-14-13-31(29(36)21-5-4-6-24(15-21)33(37)38)18-27(34)32(16-20-9-11-23(30)12-10-20)17-22-19-40-26-8-3-2-7-25(26)28(22)35/h2-12,15,19H,13-14,16-18H2,1H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide?
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide has a molecular weight of 547.54 g/mol, XLogP of 4.16, 11 rotatable bonds, 0 hydrogen bond donors, and 7 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-(2-methoxyethyl)-3-nitrobenzamide is sourced from PubChem (CID 4181747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).