7-[2-[[1-[(Z)-2-amino-1-hydrazinylethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;ethene

C25H29FN6O3 — CID 142295175

IUPAC7-[2-[[1-[(Z)-2-amino-1-hydrazinylethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;ethene
SMILESC=C.Cc1c(C(=O)C(=O)NC2(/C(=C/N)NN)CC2)c2n(c1C(=O)Nc1ccc(F)cc1)C1CC1C2
InChIInChI=1S/C23H25FN6O3.C2H4/c1-11-18(20(31)22(33)28-23(6-7-23)17(10-25)29-26)16-9-12-8-15(12)30(16)19(11)21(32)27-14-4-2-13(24)3-5-14;1-2/h2-5,10,12,15,29H,6-9,25-26H2,1H3,(H,27,32)(H,28,33);1-2H2/b17-10-;
InChIKeyICCCOMOIGMMZBF-HVHKRRFMSA-N
MW480.54 g/mol
LogP2.20
Rot. Bonds7

About 7-[2-[[1-[(Z)-2-amino-1-hydrazinylethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;ethene

7-[2-[[1-[(Z)-2-amino-1-hydrazinylethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;ethene (PubChem CID 142295175) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 7-[2-[[1-[(Z)-2-amino-1-hydrazinylethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;ethene.

Molecular Properties

Compound Name7-[2-[[1-[(Z)-2-amino-1-hydrazinylethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;ethene
PubChem CID142295175
Molecular FormulaC25H29FN6O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Name7-[2-[[1-[(Z)-2-amino-1-hydrazinylethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;ethene
SMILESC=C.Cc1c(C(=O)C(=O)NC2(/C(=C/N)NN)CC2)c2n(c1C(=O)Nc1ccc(F)cc1)C1CC1C2
InChIInChI=1S/C23H25FN6O3.C2H4/c1-11-18(20(31)22(33)28-23(6-7-23)17(10-25)29-26)16-9-12-8-15(12)30(16)19(11)21(32)27-14-4-2-13(24)3-5-14;1-2/h2-5,10,12,15,29H,6-9,25-26H2,1H3,(H,27,32)(H,28,33);1-2H2/b17-10-;
InChIKeyICCCOMOIGMMZBF-HVHKRRFMSA-N
XLogP2.20
TPSA144.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-8-methyl-7-[2-[(3-methyl-1-methylidene-1-oxothietan-3-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
CID 163689320
(2R,4R)-N-(3,4-difluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
CID 134302792
1-[2-[[1-[(Z)-2-amino-1-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 170360502
(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide
CID 139507377
1-[(4R)-9-acetyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]propane-1,2-dione
CID 163960727
1-[2-[[1-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 170361924
(2R,4S)-N-(3-chloro-4-methylphenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4R)-N-(3-cyano-4-methylphenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 157370680
N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5-dimethyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(5R)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5-dimethyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(5S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5-dimethyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 159909727
N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5-dimethyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134285240
N-(4-fluorophenyl)-2-methyl-3-[2-[[1-(methylaminomethylsulfanylmethyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 170195756
N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-[(2R,4R)-9-[hydroxy-(3,4,5-trifluoroanilino)methyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetamide
CID 146410525
N-(3-fluorophenyl)-2-methyl-1-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134303099

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[1-[(Z)-2-amino-1-hydrazinylethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;ethene?
The IUPAC name of 7-[2-[[1-[(Z)-2-amino-1-hydrazinylethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;ethene (CID 142295175) is 7-[2-[[1-[(Z)-2-amino-1-hydrazinylethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;ethene.
What is the SMILES notation for 7-[2-[[1-[(Z)-2-amino-1-hydrazinylethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;ethene?
The canonical SMILES for 7-[2-[[1-[(Z)-2-amino-1-hydrazinylethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;ethene is C=C.Cc1c(C(=O)C(=O)NC2(/C(=C/N)NN)CC2)c2n(c1C(=O)Nc1ccc(F)cc1)C1CC1C2.
What is the InChIKey of 7-[2-[[1-[(Z)-2-amino-1-hydrazinylethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;ethene?
The InChIKey is ICCCOMOIGMMZBF-HVHKRRFMSA-N. The full InChI is InChI=1S/C23H25FN6O3.C2H4/c1-11-18(20(31)22(33)28-23(6-7-23)17(10-25)29-26)16-9-12-8-15(12)30(16)19(11)21(32)27-14-4-2-13(24)3-5-14;1-2/h2-5,10,12,15,29H,6-9,25-26H2,1H3,(H,27,32)(H,28,33);1-2H2/b17-10-;.
What are the key properties of 7-[2-[[1-[(Z)-2-amino-1-hydrazinylethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;ethene?
7-[2-[[1-[(Z)-2-amino-1-hydrazinylethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;ethene has a molecular weight of 480.54 g/mol, XLogP of 2.20, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[1-[(Z)-2-amino-1-hydrazinylethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;ethene is sourced from PubChem (CID 142295175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).