[1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl N,N-dimethylcarbamate

C28H35FN6O7 — CID 67976998

IUPAC[1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl N,N-dimethylcarbamate
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(COC(=O)N(C)C)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F
InChIInChI=1S/C28H35FN6O7/c1-16-12-17(6-7-18(16)29)13-30-21(37)19-20(36)23(39)35-14-27(15-42-26(41)34(4)5)8-10-28(11-9-27,25(35)31-19)32-22(38)24(40)33(2)3/h6-7,12,36H,8-11,13-15H2,1-5H3,(H,30,37)(H,32,38)
InChIKeyLQEKEAIBFGRELM-UHFFFAOYSA-N
MW586.62 g/mol
LogP1.00
Rot. Bonds6

About [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl N,N-dimethylcarbamate

[1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl N,N-dimethylcarbamate (PubChem CID 67976998) has the molecular formula C28H35FN6O7 and a molecular weight of 586.62 g/mol. Its IUPAC name is [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name[1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl N,N-dimethylcarbamate
PubChem CID67976998
Molecular FormulaC28H35FN6O7
Molecular Weight586.62 g/mol
Exact Mass586.26
IUPAC Name[1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl N,N-dimethylcarbamate
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(COC(=O)N(C)C)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F
InChIInChI=1S/C28H35FN6O7/c1-16-12-17(6-7-18(16)29)13-30-21(37)19-20(36)23(39)35-14-27(15-42-26(41)34(4)5)8-10-28(11-9-27,25(35)31-19)32-22(38)24(40)33(2)3/h6-7,12,36H,8-11,13-15H2,1-5H3,(H,30,37)(H,32,38)
InChIKeyLQEKEAIBFGRELM-UHFFFAOYSA-N
XLogP1.00
TPSA163.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.62
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl N,N-dimethylcarbamate?
The IUPAC name of [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl N,N-dimethylcarbamate (CID 67976998) is [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl N,N-dimethylcarbamate.
What is the SMILES notation for [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl N,N-dimethylcarbamate?
The canonical SMILES for [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl N,N-dimethylcarbamate is Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(COC(=O)N(C)C)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F.
What is the InChIKey of [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl N,N-dimethylcarbamate?
The InChIKey is LQEKEAIBFGRELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O7/c1-16-12-17(6-7-18(16)29)13-30-21(37)19-20(36)23(39)35-14-27(15-42-26(41)34(4)5)8-10-28(11-9-27,25(35)31-19)32-22(38)24(40)33(2)3/h6-7,12,36H,8-11,13-15H2,1-5H3,(H,30,37)(H,32,38).
What are the key properties of [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl N,N-dimethylcarbamate?
[1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl N,N-dimethylcarbamate has a molecular weight of 586.62 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 67976998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).