1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide

C35H38ClFN4O3 — CID 58968422

IUPAC1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3C4CCC3CN(CC(=O)c3ccc(F)c(Cl)c3)C4)c12
InChIInChI=1S/C35H38ClFN4O3/c1-23-6-3-7-24(16-23)18-38-35(43)29-21-40(34-28(29)8-4-9-33(34)44-2)14-5-15-41-26-11-12-27(41)20-39(19-26)22-32(42)25-10-13-31(37)30(36)17-25/h3-4,6-10,13,16-17,21,26-27H,5,11-12,14-15,18-20,22H2,1-2H3,(H,38,43)
InChIKeyZCBOVOMBPXGBEY-UHFFFAOYSA-N
MW617.17 g/mol
LogP6.10
Rot. Bonds11

About 1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide

1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (PubChem CID 58968422) has the molecular formula C35H38ClFN4O3 and a molecular weight of 617.17 g/mol. Its IUPAC name is 1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
PubChem CID58968422
Molecular FormulaC35H38ClFN4O3
Molecular Weight617.17 g/mol
Exact Mass616.26
IUPAC Name1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3C4CCC3CN(CC(=O)c3ccc(F)c(Cl)c3)C4)c12
InChIInChI=1S/C35H38ClFN4O3/c1-23-6-3-7-24(16-23)18-38-35(43)29-21-40(34-28(29)8-4-9-33(34)44-2)14-5-15-41-26-11-12-27(41)20-39(19-26)22-32(42)25-10-13-31(37)30(36)17-25/h3-4,6-10,13,16-17,21,26-27H,5,11-12,14-15,18-20,22H2,1-2H3,(H,38,43)
InChIKeyZCBOVOMBPXGBEY-UHFFFAOYSA-N
XLogP6.10
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.17
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (CID 58968422) is 1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3C4CCC3CN(CC(=O)c3ccc(F)c(Cl)c3)C4)c12.
What is the InChIKey of 1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The InChIKey is ZCBOVOMBPXGBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClFN4O3/c1-23-6-3-7-24(16-23)18-38-35(43)29-21-40(34-28(29)8-4-9-33(34)44-2)14-5-15-41-26-11-12-27(41)20-39(19-26)22-32(42)25-10-13-31(37)30(36)17-25/h3-4,6-10,13,16-17,21,26-27H,5,11-12,14-15,18-20,22H2,1-2H3,(H,38,43).
What are the key properties of 1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide has a molecular weight of 617.17 g/mol, XLogP of 6.10, 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-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 58968422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).