3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

About 3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 86600122) has the molecular formula C36H39ClFN3O6 and a molecular weight of 664.17 g/mol. Its IUPAC name is 3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name	3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID	86600122
Molecular Formula	C36H39ClFN3O6
Molecular Weight	664.17 g/mol
Exact Mass	663.25
IUPAC Name	3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILES	COc1cc(CN(C(=O)C2=C(c3ccc(OCCOc4cc(F)ccc4Cl)cc3)CC3CN(C(C)=O)CC2N3)C2CC2)cc(OC)c1
InChI	InChI=1S/C36H39ClFN3O6/c1-22(42)40-20-26-17-31(24-4-9-28(10-5-24)46-12-13-47-34-16-25(38)6-11-32(34)37)35(33(21-40)39-26)36(43)41(27-7-8-27)19-23-14-29(44-2)18-30(15-23)45-3/h4-6,9-11,14-16,18,26-27,33,39H,7-8,12-13,17,19-21H2,1-3H3
InChIKey	CIQQMBNZNYCHCZ-UHFFFAOYSA-N
XLogP	5.49
TPSA	89.57 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.17
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The IUPAC name of 3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 86600122) is 3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

What is the SMILES notation for 3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The canonical SMILES for 3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COc1cc(CN(C(=O)C2=C(c3ccc(OCCOc4cc(F)ccc4Cl)cc3)CC3CN(C(C)=O)CC2N3)C2CC2)cc(OC)c1.

What is the InChIKey of 3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The InChIKey is CIQQMBNZNYCHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClFN3O6/c1-22(42)40-20-26-17-31(24-4-9-28(10-5-24)46-12-13-47-34-16-25(38)6-11-32(34)37)35(33(21-40)39-26)36(43)41(27-7-8-27)19-23-14-29(44-2)18-30(15-23)45-3/h4-6,9-11,14-16,18,26-27,33,39H,7-8,12-13,17,19-21H2,1-3H3.

What are the key properties of 3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 664.17 g/mol, XLogP of 5.49, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 86600122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).