(2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one

C35H33FN2O3 — CID 16746316

IUPAC(2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCOc1ccc(C2/C=C\CN(C(=O)c3ccc(C)cc3)[C@H](Cc3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C35H33FN2O3/c1-25-10-14-29(15-11-25)34(39)37-22-6-9-32(28-16-20-31(41-2)21-17-28)38(24-27-12-18-30(36)19-13-27)35(40)33(37)23-26-7-4-3-5-8-26/h3-21,32-33H,22-24H2,1-2H3/b9-6-/t32?,33-/m1/s1
InChIKeyURDBSCSLUVBBDL-PRKUOWBCSA-N
MW548.66 g/mol
LogP6.54
Rot. Bonds7

About (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one

(2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one (PubChem CID 16746316) has the molecular formula C35H33FN2O3 and a molecular weight of 548.66 g/mol. Its IUPAC name is (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one.

Molecular Properties

Compound Name(2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one
PubChem CID16746316
Molecular FormulaC35H33FN2O3
Molecular Weight548.66 g/mol
Exact Mass548.25
IUPAC Name(2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCOc1ccc(C2/C=C\CN(C(=O)c3ccc(C)cc3)[C@H](Cc3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C35H33FN2O3/c1-25-10-14-29(15-11-25)34(39)37-22-6-9-32(28-16-20-31(41-2)21-17-28)38(24-27-12-18-30(36)19-13-27)35(40)33(37)23-26-7-4-3-5-8-26/h3-21,32-33H,22-24H2,1-2H3/b9-6-/t32?,33-/m1/s1
InChIKeyURDBSCSLUVBBDL-PRKUOWBCSA-N
XLogP6.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone
CID 99794612
(6Z)-1-benzoyl-4-(4-fluorobenzyl)-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
CID 16746512
N-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-methylbenzamide
CID 2451975
4-methoxy-N-[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide
CID 2462591
9-Benzyl-4-cyclohexyl-1-(4-methoxybenzoyl)-1,4,9-triazaspiro[5.5]undecane-3,5-dione
CID 127049851
1-[4-[Bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10369420
1-[4-[(4-Methoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10458304
1-[(3S)-4-(3,5-ditert-butyl-4-methoxybenzoyl)-3-methylpiperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
CID 68171468
N-((R)-1-(((S)-1-((4-(Aminomethyl)benzyl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-3-(4-ethoxyphenyl)-1-oxopropan-2-yl)benzamide
CID 71185716
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 91824785
(6S)-1,6-dibenzyl-4-(4-propan-2-yloxybenzoyl)piperazin-2-one
CID 122600547
(6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)benzoyl]piperazin-2-one
CID 122600548

Frequently Asked Questions

What is the IUPAC name of (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
The IUPAC name of (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one (CID 16746316) is (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one.
What is the SMILES notation for (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
The canonical SMILES for (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one is COc1ccc(C2/C=C\CN(C(=O)c3ccc(C)cc3)[C@H](Cc3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
The InChIKey is URDBSCSLUVBBDL-PRKUOWBCSA-N. The full InChI is InChI=1S/C35H33FN2O3/c1-25-10-14-29(15-11-25)34(39)37-22-6-9-32(28-16-20-31(41-2)21-17-28)38(24-27-12-18-30(36)19-13-27)35(40)33(37)23-26-7-4-3-5-8-26/h3-21,32-33H,22-24H2,1-2H3/b9-6-/t32?,33-/m1/s1.
What are the key properties of (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
(2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one has a molecular weight of 548.66 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one is sourced from PubChem (CID 16746316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).