(E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine

C20H26FN5 — CID 143343139

IUPAC(E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine
SMILESC=C(NCC1=CC(C)=C(F)CC=C1)C1=NCC=NC(C)=C1N(C)/C=C/N
InChIInChI=1S/C20H26FN5/c1-14-12-17(6-5-7-18(14)21)13-25-15(2)19-20(26(4)11-8-22)16(3)23-9-10-24-19/h5-6,8-9,11-12,25H,2,7,10,13,22H2,1,3-4H3/b11-8+
InChIKeyXROMMHWKCDMPQD-DHZHZOJOSA-N
MW355.46 g/mol
LogP3.34
Rot. Bonds6

About (E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine

(E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine (PubChem CID 143343139) has the molecular formula C20H26FN5 and a molecular weight of 355.46 g/mol. Its IUPAC name is (E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine.

Molecular Properties

Compound Name(E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine
PubChem CID143343139
Molecular FormulaC20H26FN5
Molecular Weight355.46 g/mol
Exact Mass355.22
IUPAC Name(E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine
SMILESC=C(NCC1=CC(C)=C(F)CC=C1)C1=NCC=NC(C)=C1N(C)/C=C/N
InChIInChI=1S/C20H26FN5/c1-14-12-17(6-5-7-18(14)21)13-25-15(2)19-20(26(4)11-8-22)16(3)23-9-10-24-19/h5-6,8-9,11-12,25H,2,7,10,13,22H2,1,3-4H3/b11-8+
InChIKeyXROMMHWKCDMPQD-DHZHZOJOSA-N
XLogP3.34
TPSA66.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine with MolForge

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Related Compounds

(2E,4E,5Z)-3-N-[(E)-2-aminoethenyl]-4-ethylidene-2-(ethylideneamino)-3-N-methyl-5-N-[(2E)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)penta-2,4-dienyl]octa-2,5-diene-3,5-diamine;N-[(Z)-but-1-enyl]ethanimine
CID 143343933
2-N-[(3Z,5Z)-7-[[[(5E)-3-[(E)-1-(ethylideneamino)prop-1-en-2-yl]imino-6,7-dimethylocta-1,5,7-trien-2-yl]amino]methyl]-4-fluoroocta-3,5,7-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine
CID 143344314
(2E,4E,5Z)-3-N-[(E)-2-aminoethenyl]-4-ethylidene-2-(ethylideneamino)-3-N-methyl-5-N-[(2E)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)penta-2,4-dienyl]octa-2,5-diene-3,5-diamine
CID 143343934
1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine
CID 143344551
(1E,4Z)-4-N-[(E)-5,5-difluoro-4-methylidene-2-[(Z)-prop-1-enyl]hex-2-enyl]-1-(ethylideneamino)-2-N,2-N-dimethyl-3-methylidenehepta-1,4-diene-2,4-diamine
CID 143346416
(2Z,4Z,6E,7Z)-4-(2,3-dihydropyrrol-1-yl)-6-ethylidene-9-fluoro-5-(methylideneamino)-1-methyliminoundeca-2,4,7,10-tetraen-3-amine
CID 143567329
(E)-3-[2-[ethyl(propyl)amino]propylimino]-2-(4-fluoro-2H-azepin-7-yl)prop-1-en-1-amine
CID 170977911
acetonitrile;but-1-ene;(E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine;2-methylprop-1-ene
CID 143343138
ethenamine;(2E,4E)-5-ethenyl-2-methyl-6-methylidene-N-[(4Z)-3-[(E)-4-methyliminobut-2-en-2-yl]iminohexa-1,4-dien-2-yl]octa-2,4-dien-1-amine;2-methylprop-1-ene
CID 143343272
1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine;ethane;propane
CID 143344550
(1Z)-2-N-[3-[[(2Z)-3-ethylpenta-2,4-dienylidene]amino]propyl]-3-methyl-2-N-propylbuta-1,3-diene-1,2-diamine
CID 166904451
N'-[3-[(3E)-4-(ethylideneamino)-2-methylpenta-1,3-dien-3-yl]iminobut-1-en-2-yl]-N-methylpropane-1,3-diamine
CID 166944334

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine?
The IUPAC name of (E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine (CID 143343139) is (E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine.
What is the SMILES notation for (E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine?
The canonical SMILES for (E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine is C=C(NCC1=CC(C)=C(F)CC=C1)C1=NCC=NC(C)=C1N(C)/C=C/N.
What is the InChIKey of (E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine?
The InChIKey is XROMMHWKCDMPQD-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H26FN5/c1-14-12-17(6-5-7-18(14)21)13-25-15(2)19-20(26(4)11-8-22)16(3)23-9-10-24-19/h5-6,8-9,11-12,25H,2,7,10,13,22H2,1,3-4H3/b11-8+.
What are the key properties of (E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine?
(E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine has a molecular weight of 355.46 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine is sourced from PubChem (CID 143343139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).