N-[(3,5-difluorophenyl)methyl]-N'-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanediamide

C33H34F2N4O5 — CID 69280064

IUPACN-[(3,5-difluorophenyl)methyl]-N'-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanediamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(Cc1c[nH]c3ccccc13)NC(=O)C(C)C(=O)NCc1cc(F)cc(F)c1)CC2
InChIInChI=1S/C33H34F2N4O5/c1-19(31(40)37-16-20-10-24(34)15-25(35)11-20)32(41)38-28(12-22-17-36-27-7-5-4-6-26(22)27)33(42)39-9-8-21-13-29(43-2)30(44-3)14-23(21)18-39/h4-7,10-11,13-15,17,19,28,36H,8-9,12,16,18H2,1-3H3,(H,37,40)(H,38,41)
InChIKeyXCXOTCQDQMHAEY-UHFFFAOYSA-N
MW604.65 g/mol
LogP4.03
Rot. Bonds10

About N-[(3,5-difluorophenyl)methyl]-N'-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanediamide

N-[(3,5-difluorophenyl)methyl]-N'-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanediamide (PubChem CID 69280064) has the molecular formula C33H34F2N4O5 and a molecular weight of 604.65 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-N'-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanediamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-N'-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanediamide
PubChem CID69280064
Molecular FormulaC33H34F2N4O5
Molecular Weight604.65 g/mol
Exact Mass604.25
IUPAC NameN-[(3,5-difluorophenyl)methyl]-N'-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanediamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(Cc1c[nH]c3ccccc13)NC(=O)C(C)C(=O)NCc1cc(F)cc(F)c1)CC2
InChIInChI=1S/C33H34F2N4O5/c1-19(31(40)37-16-20-10-24(34)15-25(35)11-20)32(41)38-28(12-22-17-36-27-7-5-4-6-26(22)27)33(42)39-9-8-21-13-29(43-2)30(44-3)14-23(21)18-39/h4-7,10-11,13-15,17,19,28,36H,8-9,12,16,18H2,1-3H3,(H,37,40)(H,38,41)
InChIKeyXCXOTCQDQMHAEY-UHFFFAOYSA-N
XLogP4.03
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.65
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-N'-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanediamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-N'-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanediamide (CID 69280064) is N-[(3,5-difluorophenyl)methyl]-N'-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanediamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-N'-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanediamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-N'-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanediamide is COc1cc2c(cc1OC)CN(C(=O)C(Cc1c[nH]c3ccccc13)NC(=O)C(C)C(=O)NCc1cc(F)cc(F)c1)CC2.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-N'-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanediamide?
The InChIKey is XCXOTCQDQMHAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N4O5/c1-19(31(40)37-16-20-10-24(34)15-25(35)11-20)32(41)38-28(12-22-17-36-27-7-5-4-6-26(22)27)33(42)39-9-8-21-13-29(43-2)30(44-3)14-23(21)18-39/h4-7,10-11,13-15,17,19,28,36H,8-9,12,16,18H2,1-3H3,(H,37,40)(H,38,41).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-N'-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanediamide?
N-[(3,5-difluorophenyl)methyl]-N'-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanediamide has a molecular weight of 604.65 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-N'-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanediamide is sourced from PubChem (CID 69280064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).