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

C30H45FN6 — CID 143343138

IUPACacetonitrile;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
SMILESC=C(C)C.C=C(NCC1=CC(C)=C(F)CC=C1)C1=NCC=NC(C)=C1N(C)/C=C/N.C=CCC.CC#N
InChIInChI=1S/C20H26FN5.2C4H8.C2H3N/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;1-4(2)3;1-3-4-2;1-2-3/h5-6,8-9,11-12,25H,2,7,10,13,22H2,1,3-4H3;1H2,2-3H3;3H,1,4H2,2H3;1H3/b11-8+;;;
InChIKeyLEQATEKVPRCUNT-CYXWJPPTSA-N
MW508.73 g/mol
LogP7.03
Rot. Bonds7

About 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

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 (PubChem CID 143343138) has the molecular formula C30H45FN6 and a molecular weight of 508.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetonitrile;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
PubChem CID143343138
Molecular FormulaC30H45FN6
Molecular Weight508.73 g/mol
Exact Mass508.37
IUPAC Nameacetonitrile;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
SMILESC=C(C)C.C=C(NCC1=CC(C)=C(F)CC=C1)C1=NCC=NC(C)=C1N(C)/C=C/N.C=CCC.CC#N
InChIInChI=1S/C20H26FN5.2C4H8.C2H3N/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;1-4(2)3;1-3-4-2;1-2-3/h5-6,8-9,11-12,25H,2,7,10,13,22H2,1,3-4H3;1H2,2-3H3;3H,1,4H2,2H3;1H3/b11-8+;;;
InChIKeyLEQATEKVPRCUNT-CYXWJPPTSA-N
XLogP7.03
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.73
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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
(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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C.C=C(NCC1=CC(C)=C(F)CC=C1)C1=NCC=NC(C)=C1N(C)/C=C/N.C=CCC.CC#N.
What is the InChIKey of 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?
The InChIKey is LEQATEKVPRCUNT-CYXWJPPTSA-N. The full InChI is InChI=1S/C20H26FN5.2C4H8.C2H3N/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;1-4(2)3;1-3-4-2;1-2-3/h5-6,8-9,11-12,25H,2,7,10,13,22H2,1,3-4H3;1H2,2-3H3;3H,1,4H2,2H3;1H3/b11-8+;;;.
What are the key properties of 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?
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 has a molecular weight of 508.73 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143343138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).