N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide

C21H26F2N6 — CID 142996740

IUPACN'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide
SMILESCCC1=C(Cn2ccnc2CC2=CCC(F)=CC=C2F)N=CN(/N=C(/C)N)CC1
InChIInChI=1S/C21H26F2N6/c1-3-16-8-10-29(27-15(2)24)14-26-20(16)13-28-11-9-25-21(28)12-17-4-5-18(22)6-7-19(17)23/h4,6-7,9,11,14H,3,5,8,10,12-13H2,1-2H3,(H2,24,27)
InChIKeyFPOZLQURVFDTMX-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.15
Rot. Bonds6

About N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide

N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide (PubChem CID 142996740) has the molecular formula C21H26F2N6 and a molecular weight of 400.48 g/mol. Its IUPAC name is N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide
PubChem CID142996740
Molecular FormulaC21H26F2N6
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC NameN'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide
SMILESCCC1=C(Cn2ccnc2CC2=CCC(F)=CC=C2F)N=CN(/N=C(/C)N)CC1
InChIInChI=1S/C21H26F2N6/c1-3-16-8-10-29(27-15(2)24)14-26-20(16)13-28-11-9-25-21(28)12-17-4-5-18(22)6-7-19(17)23/h4,6-7,9,11,14H,3,5,8,10,12-13H2,1-2H3,(H2,24,27)
InChIKeyFPOZLQURVFDTMX-UHFFFAOYSA-N
XLogP4.15
TPSA71.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide with MolForge

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Related Compounds

1-[(2E)-5-fluoro-2-(2-fluoroprop-2-enylidene)hept-4-enyl]-N-prop-1-en-2-ylimidazol-4-amine
CID 134525386
5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine
CID 142996608
8-ethyl-7-[[2-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]imidazol-1-yl]methyl]-2-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine
CID 142996643
ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
CID 142996741
[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide
CID 142996617
1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine
CID 142996621
8-(3-Fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
CID 142996713
1-[2-[2-Imidazol-1-ylethyl(methyl)amino]ethyl]-2,3,4,6,7,8-hexahydrocyclohepta[b]pyridin-8-amine
CID 134503125
N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine
CID 138722879
N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-propylimidazol-2-yl)methyl]butane-1,4-diamine
CID 138723019
N-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide
CID 142996601
N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene
CID 142996605

Frequently Asked Questions

What is the IUPAC name of N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide?
The IUPAC name of N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide (CID 142996740) is N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide.
What is the SMILES notation for N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide?
The canonical SMILES for N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide is CCC1=C(Cn2ccnc2CC2=CCC(F)=CC=C2F)N=CN(/N=C(/C)N)CC1.
What is the InChIKey of N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide?
The InChIKey is FPOZLQURVFDTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N6/c1-3-16-8-10-29(27-15(2)24)14-26-20(16)13-28-11-9-25-21(28)12-17-4-5-18(22)6-7-19(17)23/h4,6-7,9,11,14H,3,5,8,10,12-13H2,1-2H3,(H2,24,27).
What are the key properties of N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide?
N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide has a molecular weight of 400.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide is sourced from PubChem (CID 142996740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).