N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide

C30H26FN3O6 — CID 3295806

IUPACN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C30H26FN3O6/c1-3-14-32(30(37)22-11-8-20(2)26(15-22)34(38)39)18-28(35)33(16-21-9-12-24(31)13-10-21)17-23-19-40-27-7-5-4-6-25(27)29(23)36/h3-13,15,19H,1,14,16-18H2,2H3
InChIKeyQHYBBHMWDOMLMP-UHFFFAOYSA-N
MW543.55 g/mol
LogP5.01
Rot. Bonds10

About N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide (PubChem CID 3295806) has the molecular formula C30H26FN3O6 and a molecular weight of 543.55 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
PubChem CID3295806
Molecular FormulaC30H26FN3O6
Molecular Weight543.55 g/mol
Exact Mass543.18
IUPAC NameN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C30H26FN3O6/c1-3-14-32(30(37)22-11-8-20(2)26(15-22)34(38)39)18-28(35)33(16-21-9-12-24(31)13-10-21)17-23-19-40-27-7-5-4-6-25(27)29(23)36/h3-13,15,19H,1,14,16-18H2,2H3
InChIKeyQHYBBHMWDOMLMP-UHFFFAOYSA-N
XLogP5.01
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
1-[(4-Methoxyphenyl)methyl]-2-(4-methylphenyl)-6-nitro-3-(trifluoromethyl)quinolin-4-one
CID 137643304
(6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 122601018
4H-1,3-Benzoxazin-4-one, 2,3-dihydro-2-(4-methylphenyl)-3-(2-nitrobenzoyl)-
CID 3087412
1-(4-Methoxybenzyl)-6-nitro-2-(4-tolyl)quinolin-4(1H)-one
CID 137660501
1,4-Bis(2-methoxy-5-nitrobenzoyl)piperazine
CID 51056310
4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 139212922
1'-(4-Methyl-3-nitrobenzoyl)spiro[chroman-2,4'-piperidin]-4-one
CID 7260556
7-Fluoro-2-(4-methoxybenzyl)-1-(3-nitrophenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 2960002
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 4993688
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 19689806
1-[3-Fluoro-4-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26959813

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide (CID 3295806) is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide?
The InChIKey is QHYBBHMWDOMLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O6/c1-3-14-32(30(37)22-11-8-20(2)26(15-22)34(38)39)18-28(35)33(16-21-9-12-24(31)13-10-21)17-23-19-40-27-7-5-4-6-25(27)29(23)36/h3-13,15,19H,1,14,16-18H2,2H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide?
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide has a molecular weight of 543.55 g/mol, XLogP of 5.01, 10 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]-4-methyl-3-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 3295806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).