(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide

C26H32FN3O4 — CID 26742556

IUPAC(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
SMILESCOc1cccc(CCN2CC[C@H]3CN(C(=O)Nc4ccc(F)cc4)CC[C@H]3CC2=O)c1OC
InChIInChI=1S/C26H32FN3O4/c1-33-23-5-3-4-18(25(23)34-2)10-13-29-14-12-20-17-30(15-11-19(20)16-24(29)31)26(32)28-22-8-6-21(27)7-9-22/h3-9,19-20H,10-17H2,1-2H3,(H,28,32)/t19-,20-/m0/s1
InChIKeyORKCGNDMAFLSJF-PMACEKPBSA-N
MW469.56 g/mol
LogP4.18
Rot. Bonds6

About (4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide

(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide (PubChem CID 26742556) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is (4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide.

Molecular Properties

Compound Name(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
PubChem CID26742556
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Name(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
SMILESCOc1cccc(CCN2CC[C@H]3CN(C(=O)Nc4ccc(F)cc4)CC[C@H]3CC2=O)c1OC
InChIInChI=1S/C26H32FN3O4/c1-33-23-5-3-4-18(25(23)34-2)10-13-29-14-12-20-17-30(15-11-19(20)16-24(29)31)26(32)28-22-8-6-21(27)7-9-22/h3-9,19-20H,10-17H2,1-2H3,(H,28,32)/t19-,20-/m0/s1
InChIKeyORKCGNDMAFLSJF-PMACEKPBSA-N
XLogP4.18
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The IUPAC name of (4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide (CID 26742556) is (4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide.
What is the SMILES notation for (4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The canonical SMILES for (4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide is COc1cccc(CCN2CC[C@H]3CN(C(=O)Nc4ccc(F)cc4)CC[C@H]3CC2=O)c1OC.
What is the InChIKey of (4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The InChIKey is ORKCGNDMAFLSJF-PMACEKPBSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-33-23-5-3-4-18(25(23)34-2)10-13-29-14-12-20-17-30(15-11-19(20)16-24(29)31)26(32)28-22-8-6-21(27)7-9-22/h3-9,19-20H,10-17H2,1-2H3,(H,28,32)/t19-,20-/m0/s1.
What are the key properties of (4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide has a molecular weight of 469.56 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide is sourced from PubChem (CID 26742556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).