N-(4-fluorophenyl)-9-[3-(3-imino-4-methanimidoylpiperazin-1-yl)propoxy]-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine

C27H33FN6O2 — CID 123278642

IUPACN-(4-fluorophenyl)-9-[3-(3-imino-4-methanimidoylpiperazin-1-yl)propoxy]-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine
SMILES[H]/N=C/N1CCN(CCCOc2cc3c(cc2OC)C(C)CC=C/N=C\3Nc2ccc(F)cc2)C/C1=N\[H]
InChIInChI=1S/C27H33FN6O2/c1-19-5-3-10-31-27(32-21-8-6-20(28)7-9-21)23-16-25(24(35-2)15-22(19)23)36-14-4-11-33-12-13-34(18-29)26(30)17-33/h3,6-10,15-16,18-19,29-30H,4-5,11-14,17H2,1-2H3,(H,31,32)/b10-3?,29-18+,30-26+
InChIKeyZTGSSSAIFUUKNI-QYBSDWHQSA-N
MW492.60 g/mol
LogP4.68
Rot. Bonds8

About N-(4-fluorophenyl)-9-[3-(3-imino-4-methanimidoylpiperazin-1-yl)propoxy]-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine

N-(4-fluorophenyl)-9-[3-(3-imino-4-methanimidoylpiperazin-1-yl)propoxy]-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine (PubChem CID 123278642) has the molecular formula C27H33FN6O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is N-(4-fluorophenyl)-9-[3-(3-imino-4-methanimidoylpiperazin-1-yl)propoxy]-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-9-[3-(3-imino-4-methanimidoylpiperazin-1-yl)propoxy]-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine
PubChem CID123278642
Molecular FormulaC27H33FN6O2
Molecular Weight492.60 g/mol
Exact Mass492.26
IUPAC NameN-(4-fluorophenyl)-9-[3-(3-imino-4-methanimidoylpiperazin-1-yl)propoxy]-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine
SMILES[H]/N=C/N1CCN(CCCOc2cc3c(cc2OC)C(C)CC=C/N=C\3Nc2ccc(F)cc2)C/C1=N\[H]
InChIInChI=1S/C27H33FN6O2/c1-19-5-3-10-31-27(32-21-8-6-20(28)7-9-21)23-16-25(24(35-2)15-22(19)23)36-14-4-11-33-12-13-34(18-29)26(30)17-33/h3,6-10,15-16,18-19,29-30H,4-5,11-14,17H2,1-2H3,(H,31,32)/b10-3?,29-18+,30-26+
InChIKeyZTGSSSAIFUUKNI-QYBSDWHQSA-N
XLogP4.68
TPSA97.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine
CID 123645345
N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71614729
6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-(3-morpholin-4-ylpropoxy)pyridine-2-carboxylic acid
CID 145290677
1-[4-[3-[3-[[2-(4-fluoroanilino)phenyl]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 19772029
N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride
CID 67301088
N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-amine
CID 166650087
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
5-fluoro-N-(4-fluorophenyl)-2-methoxyaniline
CID 82537214
(6aS)-3-[3-[4-[3-[3,6-bis(4-fluorophenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53467139
6-[3-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
CID 90337678
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447
N-[4-[7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-4-propan-2-ylaniline;ethane
CID 142235056

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-9-[3-(3-imino-4-methanimidoylpiperazin-1-yl)propoxy]-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine?
The IUPAC name of N-(4-fluorophenyl)-9-[3-(3-imino-4-methanimidoylpiperazin-1-yl)propoxy]-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine (CID 123278642) is N-(4-fluorophenyl)-9-[3-(3-imino-4-methanimidoylpiperazin-1-yl)propoxy]-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine.
What is the SMILES notation for N-(4-fluorophenyl)-9-[3-(3-imino-4-methanimidoylpiperazin-1-yl)propoxy]-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine?
The canonical SMILES for N-(4-fluorophenyl)-9-[3-(3-imino-4-methanimidoylpiperazin-1-yl)propoxy]-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine is [H]/N=C/N1CCN(CCCOc2cc3c(cc2OC)C(C)CC=C/N=C\3Nc2ccc(F)cc2)C/C1=N\[H].
What is the InChIKey of N-(4-fluorophenyl)-9-[3-(3-imino-4-methanimidoylpiperazin-1-yl)propoxy]-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine?
The InChIKey is ZTGSSSAIFUUKNI-QYBSDWHQSA-N. The full InChI is InChI=1S/C27H33FN6O2/c1-19-5-3-10-31-27(32-21-8-6-20(28)7-9-21)23-16-25(24(35-2)15-22(19)23)36-14-4-11-33-12-13-34(18-29)26(30)17-33/h3,6-10,15-16,18-19,29-30H,4-5,11-14,17H2,1-2H3,(H,31,32)/b10-3?,29-18+,30-26+.
What are the key properties of N-(4-fluorophenyl)-9-[3-(3-imino-4-methanimidoylpiperazin-1-yl)propoxy]-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine?
N-(4-fluorophenyl)-9-[3-(3-imino-4-methanimidoylpiperazin-1-yl)propoxy]-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine has a molecular weight of 492.60 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-9-[3-(3-imino-4-methanimidoylpiperazin-1-yl)propoxy]-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine is sourced from PubChem (CID 123278642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).