9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;N-[(4-fluorophenyl)methyl]-9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;phosphane;hydrofluoride

C35H43F2N6O4P — CID 160682394

IUPAC9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;N-[(4-fluorophenyl)methyl]-9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;phosphane;hydrofluoride
SMILESCOc1cc2c(cc1OC)-c1cnc(N)n1CCC2.COc1cc2c(cc1OC)-c1cnc(NCc3ccc(F)cc3)n1CCC2.F.P
InChIInChI=1S/C21H22FN3O2.C14H17N3O2.FH.H3P/c1-26-19-10-15-4-3-9-25-18(17(15)11-20(19)27-2)13-24-21(25)23-12-14-5-7-16(22)8-6-14;1-18-12-6-9-4-3-5-17-11(8-16-14(17)15)10(9)7-13(12)19-2;;/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,23,24);6-8H,3-5H2,1-2H3,(H2,15,16);1H;1H3
InChIKeyROHWIULJCCBQDN-UHFFFAOYSA-N
MW680.74 g/mol
LogP6.57
Rot. Bonds7

About 9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;N-[(4-fluorophenyl)methyl]-9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;phosphane;hydrofluoride

9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;N-[(4-fluorophenyl)methyl]-9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;phosphane;hydrofluoride (PubChem CID 160682394) has the molecular formula C35H43F2N6O4P and a molecular weight of 680.74 g/mol. Its IUPAC name is 9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;N-[(4-fluorophenyl)methyl]-9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;phosphane;hydrofluoride.

Molecular Properties

Compound Name9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;N-[(4-fluorophenyl)methyl]-9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;phosphane;hydrofluoride
PubChem CID160682394
Molecular FormulaC35H43F2N6O4P
Molecular Weight680.74 g/mol
Exact Mass680.31
IUPAC Name9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;N-[(4-fluorophenyl)methyl]-9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;phosphane;hydrofluoride
SMILESCOc1cc2c(cc1OC)-c1cnc(N)n1CCC2.COc1cc2c(cc1OC)-c1cnc(NCc3ccc(F)cc3)n1CCC2.F.P
InChIInChI=1S/C21H22FN3O2.C14H17N3O2.FH.H3P/c1-26-19-10-15-4-3-9-25-18(17(15)11-20(19)27-2)13-24-21(25)23-12-14-5-7-16(22)8-6-14;1-18-12-6-9-4-3-5-17-11(8-16-14(17)15)10(9)7-13(12)19-2;;/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,23,24);6-8H,3-5H2,1-2H3,(H2,15,16);1H;1H3
InChIKeyROHWIULJCCBQDN-UHFFFAOYSA-N
XLogP6.57
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.74
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;N-[(4-fluorophenyl)methyl]-9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;phosphane;hydrofluoride with MolForge

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Related Compounds

8,9-dimethoxy-5,6-dihydroimidazo[5,1-a]isoquinolin-3-amine
CID 12748079
2-[(4-fluorophenyl)methylamino]-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 2031880
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 112891558
N-[(3,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine
CID 4752748
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-methylimidazol-2-amine
CID 1096489
4-[[[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-methoxyphenol
CID 3284600
6-(3,4-dihydro-2H-quinolin-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine
CID 112859761
2-fluoro-1-N-[(4-fluorophenyl)methyl]-5-methoxybenzene-1,4-diamine
CID 107258646
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541754
(4E)-4-[[tert-butyl(dimethyl)silyl]hydrazinylidene]-6,7-dimethoxy-2,3-dihydro-1H-naphthalene
CID 134889080
N-[(4-fluorophenyl)methyl]-6,7-dimethoxyquinazolin-4-amine
CID 1474879
4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139013

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;N-[(4-fluorophenyl)methyl]-9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;phosphane;hydrofluoride?
The IUPAC name of 9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;N-[(4-fluorophenyl)methyl]-9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;phosphane;hydrofluoride (CID 160682394) is 9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;N-[(4-fluorophenyl)methyl]-9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;phosphane;hydrofluoride.
What is the SMILES notation for 9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;N-[(4-fluorophenyl)methyl]-9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;phosphane;hydrofluoride?
The canonical SMILES for 9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;N-[(4-fluorophenyl)methyl]-9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;phosphane;hydrofluoride is COc1cc2c(cc1OC)-c1cnc(N)n1CCC2.COc1cc2c(cc1OC)-c1cnc(NCc3ccc(F)cc3)n1CCC2.F.P.
What is the InChIKey of 9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;N-[(4-fluorophenyl)methyl]-9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;phosphane;hydrofluoride?
The InChIKey is ROHWIULJCCBQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2.C14H17N3O2.FH.H3P/c1-26-19-10-15-4-3-9-25-18(17(15)11-20(19)27-2)13-24-21(25)23-12-14-5-7-16(22)8-6-14;1-18-12-6-9-4-3-5-17-11(8-16-14(17)15)10(9)7-13(12)19-2;;/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,23,24);6-8H,3-5H2,1-2H3,(H2,15,16);1H;1H3.
What are the key properties of 9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;N-[(4-fluorophenyl)methyl]-9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;phosphane;hydrofluoride?
9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;N-[(4-fluorophenyl)methyl]-9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;phosphane;hydrofluoride has a molecular weight of 680.74 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;N-[(4-fluorophenyl)methyl]-9,10-dimethoxy-6,7-dihydro-5H-imidazo[5,1-a][2]benzazepin-3-amine;phosphane;hydrofluoride is sourced from PubChem (CID 160682394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).