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

C30H28FN3O6 — CID 3531106

IUPACN-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H28FN3O6/c1-3-20(2)33(30(37)22-7-6-8-25(15-22)34(38)39)18-28(35)32(16-21-11-13-24(31)14-12-21)17-23-19-40-27-10-5-4-9-26(27)29(23)36/h4-15,19-20H,3,16-18H2,1-2H3
InChIKeyCIGZNXMSEXVJJB-UHFFFAOYSA-N
MW545.57 g/mol
LogP5.31
Rot. Bonds10

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

N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 3531106) has the molecular formula C30H28FN3O6 and a molecular weight of 545.57 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID3531106
Molecular FormulaC30H28FN3O6
Molecular Weight545.57 g/mol
Exact Mass545.20
IUPAC NameN-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H28FN3O6/c1-3-20(2)33(30(37)22-7-6-8-25(15-22)34(38)39)18-28(35)32(16-21-11-13-24(31)14-12-21)17-23-19-40-27-10-5-4-9-26(27)29(23)36/h4-15,19-20H,3,16-18H2,1-2H3
InChIKeyCIGZNXMSEXVJJB-UHFFFAOYSA-N
XLogP5.31
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 55.31
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
(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-(2-Fluoro-5-methylphenyl)-4-(2-methoxybenzoyl)-3-methylpiperazin-2-one
CID 46036108
(2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(3-nitrobenzoyl)-2-oxopiperazin-1-yl]acetyl]amino]propanamide
CID 172447805
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-(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

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide (CID 3531106) is N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide is CCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is CIGZNXMSEXVJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O6/c1-3-20(2)33(30(37)22-7-6-8-25(15-22)34(38)39)18-28(35)32(16-21-11-13-24(31)14-12-21)17-23-19-40-27-10-5-4-9-26(27)29(23)36/h4-15,19-20H,3,16-18H2,1-2H3.
What are the key properties of N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide?
N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 545.57 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 3531106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).