(5E,7Z,9E)-10-fluoro-8-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,4-diazacyclododeca-5,7,9-triene-7-carboxamide

C19H27FN4O4 — CID 164592611

IUPAC(5E,7Z,9E)-10-fluoro-8-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,4-diazacyclododeca-5,7,9-triene-7-carboxamide
SMILESCNC(=O)C(CCC=O)N(C)C(=O)C1=C(C=O)/C=C(/F)CCNCCN\C=C\1
InChIInChI=1S/C19H27FN4O4/c1-21-18(27)17(4-3-11-25)24(2)19(28)16-6-8-23-10-9-22-7-5-15(20)12-14(16)13-26/h6,8,11-13,17,22-23H,3-5,7,9-10H2,1-2H3,(H,21,27)/b8-6+,15-12+,16-14-
InChIKeyBPPVGBHCENTJRO-VBRVYECXSA-N
MW394.45 g/mol
LogP-0.02
Rot. Bonds7

About (5E,7Z,9E)-10-fluoro-8-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,4-diazacyclododeca-5,7,9-triene-7-carboxamide

(5E,7Z,9E)-10-fluoro-8-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,4-diazacyclododeca-5,7,9-triene-7-carboxamide (PubChem CID 164592611) has the molecular formula C19H27FN4O4 and a molecular weight of 394.45 g/mol. Its IUPAC name is (5E,7Z,9E)-10-fluoro-8-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,4-diazacyclododeca-5,7,9-triene-7-carboxamide.

Molecular Properties

Compound Name(5E,7Z,9E)-10-fluoro-8-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,4-diazacyclododeca-5,7,9-triene-7-carboxamide
PubChem CID164592611
Molecular FormulaC19H27FN4O4
Molecular Weight394.45 g/mol
Exact Mass394.20
IUPAC Name(5E,7Z,9E)-10-fluoro-8-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,4-diazacyclododeca-5,7,9-triene-7-carboxamide
SMILESCNC(=O)C(CCC=O)N(C)C(=O)C1=C(C=O)/C=C(/F)CCNCCN\C=C\1
InChIInChI=1S/C19H27FN4O4/c1-21-18(27)17(4-3-11-25)24(2)19(28)16-6-8-23-10-9-22-7-5-15(20)12-14(16)13-26/h6,8,11-13,17,22-23H,3-5,7,9-10H2,1-2H3,(H,21,27)/b8-6+,15-12+,16-14-
InChIKeyBPPVGBHCENTJRO-VBRVYECXSA-N
XLogP-0.02
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5E,7Z,9E)-10-fluoro-8-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,4-diazacyclododeca-5,7,9-triene-7-carboxamide with MolForge

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Related Compounds

(2E)-N-(2,6-dioxopiperidin-3-yl)-2-(1-fluoroethenyl)-3-formyl-N,4-dimethylpenta-2,4-dienamide
CID 142305954
(2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide
CID 142368191
4-[(3Z,4E)-3-(1-fluoroethylidene)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]-N-methyl-5-oxopentanamide
CID 142615726
(2Z,3E)-N-(2,6-dioxopiperidin-3-yl)-2-(1-fluoroethylidene)-3-formyl-N-methylhexa-3,5-dienamide
CID 142616415
(2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide
CID 155357881
(2Z)-N-(2,6-dioxopiperidin-3-yl)-3-fluoro-N-methyl-2-[(E)-1-oxobut-2-en-2-yl]penta-2,4-dienamide
CID 171510961
2-[4-[(1E)-1-fluorobuta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide
CID 176718028
4-[(4E)-4-(1-fluoropropan-2-ylidene)-3-methyl-2-oxoindol-1-yl]-N-methyl-5-oxopentanamide
CID 163257964
2-[[(3E)-5-fluoro-6-methylhepta-3,5-dien-3-yl]amino]-N-methyl-5-oxopentanamide
CID 177353764
4-methyl-N-[2-oxo-2-[(2S)-2-(2-oxoethylcarbamoyl)pyrrolidin-1-yl]ethyl]-1,2-dihydropyridine-3-carboxamide
CID 88274944
(Z)-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(3-oxoprop-1-en-2-yl)but-2-enamide
CID 153393814
(2E,3E)-2,3-bis(prop-2-enylidene)butanedial;2-(dimethylamino)-N-methyl-5-oxopentanamide;ethane
CID 153537282

Frequently Asked Questions

What is the IUPAC name of (5E,7Z,9E)-10-fluoro-8-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,4-diazacyclododeca-5,7,9-triene-7-carboxamide?
The IUPAC name of (5E,7Z,9E)-10-fluoro-8-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,4-diazacyclododeca-5,7,9-triene-7-carboxamide (CID 164592611) is (5E,7Z,9E)-10-fluoro-8-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,4-diazacyclododeca-5,7,9-triene-7-carboxamide.
What is the SMILES notation for (5E,7Z,9E)-10-fluoro-8-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,4-diazacyclododeca-5,7,9-triene-7-carboxamide?
The canonical SMILES for (5E,7Z,9E)-10-fluoro-8-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,4-diazacyclododeca-5,7,9-triene-7-carboxamide is CNC(=O)C(CCC=O)N(C)C(=O)C1=C(C=O)/C=C(/F)CCNCCN\C=C\1.
What is the InChIKey of (5E,7Z,9E)-10-fluoro-8-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,4-diazacyclododeca-5,7,9-triene-7-carboxamide?
The InChIKey is BPPVGBHCENTJRO-VBRVYECXSA-N. The full InChI is InChI=1S/C19H27FN4O4/c1-21-18(27)17(4-3-11-25)24(2)19(28)16-6-8-23-10-9-22-7-5-15(20)12-14(16)13-26/h6,8,11-13,17,22-23H,3-5,7,9-10H2,1-2H3,(H,21,27)/b8-6+,15-12+,16-14-.
What are the key properties of (5E,7Z,9E)-10-fluoro-8-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,4-diazacyclododeca-5,7,9-triene-7-carboxamide?
(5E,7Z,9E)-10-fluoro-8-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,4-diazacyclododeca-5,7,9-triene-7-carboxamide has a molecular weight of 394.45 g/mol, XLogP of -0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7Z,9E)-10-fluoro-8-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,4-diazacyclododeca-5,7,9-triene-7-carboxamide is sourced from PubChem (CID 164592611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).