N-methyl-2-methylidene-7-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-1-phenyl-N-(2-phenylphenyl)-4,5-dihydro-3H-1-benzazepin-5-amine

C48H41N3 — CID 156642968

IUPACN-methyl-2-methylidene-7-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-1-phenyl-N-(2-phenylphenyl)-4,5-dihydro-3H-1-benzazepin-5-amine
SMILESC=C1/C=C\C=C/N(c2ccccc2)c2ccc(-c3ccc4c(c3)C(N(C)c3ccccc3-c3ccccc3)CCC(=C)N4c3ccccc3)cc21
InChIInChI=1S/C48H41N3/c1-35-17-15-16-32-50(40-20-9-5-10-21-40)47-30-27-38(33-43(35)47)39-28-31-48-44(34-39)46(29-26-36(2)51(48)41-22-11-6-12-23-41)49(3)45-25-14-13-24-42(45)37-18-7-4-8-19-37/h4-25,27-28,30-34,46H,1-2,26,29H2,3H3/b17-15-,32-16-
InChIKeyHHRARWRWSATKHR-WKITVTPKSA-N
MW659.88 g/mol
LogP12.88
Rot. Bonds6

About N-methyl-2-methylidene-7-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-1-phenyl-N-(2-phenylphenyl)-4,5-dihydro-3H-1-benzazepin-5-amine

N-methyl-2-methylidene-7-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-1-phenyl-N-(2-phenylphenyl)-4,5-dihydro-3H-1-benzazepin-5-amine (PubChem CID 156642968) has the molecular formula C48H41N3 and a molecular weight of 659.88 g/mol. Its IUPAC name is N-methyl-2-methylidene-7-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-1-phenyl-N-(2-phenylphenyl)-4,5-dihydro-3H-1-benzazepin-5-amine.

Molecular Properties

Compound NameN-methyl-2-methylidene-7-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-1-phenyl-N-(2-phenylphenyl)-4,5-dihydro-3H-1-benzazepin-5-amine
PubChem CID156642968
Molecular FormulaC48H41N3
Molecular Weight659.88 g/mol
Exact Mass659.33
IUPAC NameN-methyl-2-methylidene-7-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-1-phenyl-N-(2-phenylphenyl)-4,5-dihydro-3H-1-benzazepin-5-amine
SMILESC=C1/C=C\C=C/N(c2ccccc2)c2ccc(-c3ccc4c(c3)C(N(C)c3ccccc3-c3ccccc3)CCC(=C)N4c3ccccc3)cc21
InChIInChI=1S/C48H41N3/c1-35-17-15-16-32-50(40-20-9-5-10-21-40)47-30-27-38(33-43(35)47)39-28-31-48-44(34-39)46(29-26-36(2)51(48)41-22-11-6-12-23-41)49(3)45-25-14-13-24-42(45)37-18-7-4-8-19-37/h4-25,27-28,30-34,46H,1-2,26,29H2,3H3/b17-15-,32-16-
InChIKeyHHRARWRWSATKHR-WKITVTPKSA-N
XLogP12.88
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.88
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-methyl-2-methylidene-7-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-1-phenyl-N-(2-phenylphenyl)-4,5-dihydro-3H-1-benzazepin-5-amine with MolForge

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Related Compounds

3-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-9-phenylcarbazole
CID 156643406
(2Z,4Z)-6-methylidene-8-(2-methylidene-1-phenyl-5H-1-benzazepin-7-yl)-1-phenyl-1-benzazocine
CID 168933169
(2Z,4Z)-6-methylidene-1,8-diphenyl-1-benzazocine;(2Z,4Z)-6-methylidene-10-phenyl-1-benzoxocine;2-phenyldibenzofuran
CID 144827351
ethane;6-[2-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazol-9-yl]benzene-1,2,3,4,5-pentol
CID 176936679
9-dibenzothiophen-1-yl-3-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazole
CID 167043312
9-(4-dibenzothiophen-2-ylphenyl)-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole
CID 144578956
3-[(2Z,4Z)-1-(9,9-dimethylfluoren-1-yl)-6-methylidene-1-benzazocin-8-yl]-9-phenylcarbazole;ethane
CID 145299461
(4Z,6Z)-N-[(1Z,3Z)-hexa-1,3,5-trienyl]-3-methylidene-8,13-diphenyl-N-(4-phenylphenyl)-8,13-diazatetracyclo[10.7.0.02,9.014,19]nonadeca-1(12),2(9),4,6,10,14(19),15,17-octaen-16-amine
CID 174254357
(2Z,4Z)-N-(2',7'-diethyl-9,9'-spirobi[fluorene]-2-yl)-6-methylidene-N,1-diphenyl-1-benzazocin-8-amine
CID 143437975
(2Z,4Z)-8-[1-(cyclobuten-1-yl)-2-methyl-1-benzazepin-7-yl]-6-methylidene-1-(4-phenylcyclohexa-1,3-dien-1-yl)-1-benzazocine;ethane
CID 145055615
(2Z,4Z)-1-(3,5-diphenylphenyl)-6-methylidene-7-triphenylen-2-yl-1-benzazocine
CID 118228168
(2Z,4Z)-6-methylidene-1-phenyl-7-(7'-phenyl-9,9'-spirobi[xanthene]-4'-yl)-1-benzazocine
CID 118860537

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-methylidene-7-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-1-phenyl-N-(2-phenylphenyl)-4,5-dihydro-3H-1-benzazepin-5-amine?
The IUPAC name of N-methyl-2-methylidene-7-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-1-phenyl-N-(2-phenylphenyl)-4,5-dihydro-3H-1-benzazepin-5-amine (CID 156642968) is N-methyl-2-methylidene-7-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-1-phenyl-N-(2-phenylphenyl)-4,5-dihydro-3H-1-benzazepin-5-amine.
What is the SMILES notation for N-methyl-2-methylidene-7-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-1-phenyl-N-(2-phenylphenyl)-4,5-dihydro-3H-1-benzazepin-5-amine?
The canonical SMILES for N-methyl-2-methylidene-7-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-1-phenyl-N-(2-phenylphenyl)-4,5-dihydro-3H-1-benzazepin-5-amine is C=C1/C=C\C=C/N(c2ccccc2)c2ccc(-c3ccc4c(c3)C(N(C)c3ccccc3-c3ccccc3)CCC(=C)N4c3ccccc3)cc21.
What is the InChIKey of N-methyl-2-methylidene-7-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-1-phenyl-N-(2-phenylphenyl)-4,5-dihydro-3H-1-benzazepin-5-amine?
The InChIKey is HHRARWRWSATKHR-WKITVTPKSA-N. The full InChI is InChI=1S/C48H41N3/c1-35-17-15-16-32-50(40-20-9-5-10-21-40)47-30-27-38(33-43(35)47)39-28-31-48-44(34-39)46(29-26-36(2)51(48)41-22-11-6-12-23-41)49(3)45-25-14-13-24-42(45)37-18-7-4-8-19-37/h4-25,27-28,30-34,46H,1-2,26,29H2,3H3/b17-15-,32-16-.
What are the key properties of N-methyl-2-methylidene-7-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-1-phenyl-N-(2-phenylphenyl)-4,5-dihydro-3H-1-benzazepin-5-amine?
N-methyl-2-methylidene-7-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-1-phenyl-N-(2-phenylphenyl)-4,5-dihydro-3H-1-benzazepin-5-amine has a molecular weight of 659.88 g/mol, XLogP of 12.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-methylidene-7-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-1-phenyl-N-(2-phenylphenyl)-4,5-dihydro-3H-1-benzazepin-5-amine is sourced from PubChem (CID 156642968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).