1-[3-[3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide

C34H35Cl2FN4O3 — CID 58968316

IUPAC1-[3-[3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3C4CCC3CN(CC(=O)c3cc(Cl)cc(Cl)c3)C4)c12
InChIInChI=1S/C34H35Cl2FN4O3/c1-44-32-8-3-7-29-30(34(43)38-17-22-5-2-6-26(37)13-22)20-40(33(29)32)11-4-12-41-27-9-10-28(41)19-39(18-27)21-31(42)23-14-24(35)16-25(36)15-23/h2-3,5-8,13-16,20,27-28H,4,9-12,17-19,21H2,1H3,(H,38,43)
InChIKeyFABNQQZWKRLCAK-UHFFFAOYSA-N
MW637.58 g/mol
LogP6.45
Rot. Bonds11

About 1-[3-[3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide

1-[3-[3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (PubChem CID 58968316) has the molecular formula C34H35Cl2FN4O3 and a molecular weight of 637.58 g/mol. Its IUPAC name is 1-[3-[3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
PubChem CID58968316
Molecular FormulaC34H35Cl2FN4O3
Molecular Weight637.58 g/mol
Exact Mass636.21
IUPAC Name1-[3-[3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3C4CCC3CN(CC(=O)c3cc(Cl)cc(Cl)c3)C4)c12
InChIInChI=1S/C34H35Cl2FN4O3/c1-44-32-8-3-7-29-30(34(43)38-17-22-5-2-6-26(37)13-22)20-40(33(29)32)11-4-12-41-27-9-10-28(41)19-39(18-27)21-31(42)23-14-24(35)16-25(36)15-23/h2-3,5-8,13-16,20,27-28H,4,9-12,17-19,21H2,1H3,(H,38,43)
InChIKeyFABNQQZWKRLCAK-UHFFFAOYSA-N
XLogP6.45
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.58
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The IUPAC name of 1-[3-[3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (CID 58968316) is 1-[3-[3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[3-[3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[3-[3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3C4CCC3CN(CC(=O)c3cc(Cl)cc(Cl)c3)C4)c12.
What is the InChIKey of 1-[3-[3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The InChIKey is FABNQQZWKRLCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2FN4O3/c1-44-32-8-3-7-29-30(34(43)38-17-22-5-2-6-26(37)13-22)20-40(33(29)32)11-4-12-41-27-9-10-28(41)19-39(18-27)21-31(42)23-14-24(35)16-25(36)15-23/h2-3,5-8,13-16,20,27-28H,4,9-12,17-19,21H2,1H3,(H,38,43).
What are the key properties of 1-[3-[3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
1-[3-[3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide has a molecular weight of 637.58 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[2-(3,5-dichlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is sourced from PubChem (CID 58968316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).