(7E)-N-(2-chloro-6-fluorophenyl)-7-[(E)-2-fluorobut-2-enylidene]-6,8-dimethyl-5,8-dihydro-4H-furo[2,3-d]azepine-2-carboxamide;ethane;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

C44H50ClF2N5O5 — CID 142511672

About (7E)-N-(2-chloro-6-fluorophenyl)-7-[(E)-2-fluorobut-2-enylidene]-6,8-dimethyl-5,8-dihydro-4H-furo[2,3-d]azepine-2-carboxamide;ethane;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

(7E)-N-(2-chloro-6-fluorophenyl)-7-[(E)-2-fluorobut-2-enylidene]-6,8-dimethyl-5,8-dihydro-4H-furo[2,3-d]azepine-2-carboxamide;ethane;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 142511672) has the molecular formula C44H50ClF2N5O5 and a molecular weight of 802.36 g/mol. Its IUPAC name is (7E)-N-(2-chloro-6-fluorophenyl)-7-[(E)-2-fluorobut-2-enylidene]-6,8-dimethyl-5,8-dihydro-4H-furo[2,3-d]azepine-2-carboxamide;ethane;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (7E)-N-(2-chloro-6-fluorophenyl)-7-[(E)-2-fluorobut-2-enylidene]-6,8-dimethyl-5,8-dihydro-4H-furo[2,3-d]azepine-2-carboxamide;ethane;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• PubChem CID: 142511672
• Molecular Formula: C44H50ClF2N5O5
• Molecular Weight: 802.36 g/mol
• Exact Mass: 801.35
• IUPAC Name: (7E)-N-(2-chloro-6-fluorophenyl)-7-[(E)-2-fluorobut-2-enylidene]-6,8-dimethyl-5,8-dihydro-4H-furo[2,3-d]azepine-2-carboxamide;ethane;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• SMILES: C/C=C(F)\C=C1/C(C)c2oc(C(=O)Nc3c(F)cccc3Cl)cc2CCN1C.CC.Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C=O)cc2)c1
• InChI: InChI=1S/C21H21ClF2N2O2.C21H23N3O3.C2H6/c1-4-14(23)11-17-12(2)20-13(8-9-26(17)3)10-18(28-20)21(27)25-19-15(22)6-5-7-16(19)24;1-15-10-18(20(26)23-17-4-2-16(12-25)3-5-17)19(22-11-15)24-13-21(14-24)6-8-27-9-7-21;1-2/h4-7,10-12H,8-9H2,1-3H3,(H,25,27);2-5,10-12H,6-9,13-14H2,1H3,(H,23,26);1-2H3/b14-4+,17-11+
• InChIKey: UDMRSWBSXLXBQJ-YHLWYNBQSA-N
• XLogP: 9.77
• TPSA: 117.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.36
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7E)-N-(2-chloro-6-fluorophenyl)-7-[(E)-2-fluorobut-2-enylidene]-6,8-dimethyl-5,8-dihydro-4H-furo[2,3-d]azepine-2-carboxamide;ethane;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The IUPAC name of (7E)-N-(2-chloro-6-fluorophenyl)-7-[(E)-2-fluorobut-2-enylidene]-6,8-dimethyl-5,8-dihydro-4H-furo[2,3-d]azepine-2-carboxamide;ethane;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 142511672) is (7E)-N-(2-chloro-6-fluorophenyl)-7-[(E)-2-fluorobut-2-enylidene]-6,8-dimethyl-5,8-dihydro-4H-furo[2,3-d]azepine-2-carboxamide;ethane;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

What is the SMILES notation for (7E)-N-(2-chloro-6-fluorophenyl)-7-[(E)-2-fluorobut-2-enylidene]-6,8-dimethyl-5,8-dihydro-4H-furo[2,3-d]azepine-2-carboxamide;ethane;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The canonical SMILES for (7E)-N-(2-chloro-6-fluorophenyl)-7-[(E)-2-fluorobut-2-enylidene]-6,8-dimethyl-5,8-dihydro-4H-furo[2,3-d]azepine-2-carboxamide;ethane;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is C/C=C(F)\C=C1/C(C)c2oc(C(=O)Nc3c(F)cccc3Cl)cc2CCN1C.CC.Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C=O)cc2)c1.

What is the InChIKey of (7E)-N-(2-chloro-6-fluorophenyl)-7-[(E)-2-fluorobut-2-enylidene]-6,8-dimethyl-5,8-dihydro-4H-furo[2,3-d]azepine-2-carboxamide;ethane;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The InChIKey is UDMRSWBSXLXBQJ-YHLWYNBQSA-N. The full InChI is InChI=1S/C21H21ClF2N2O2.C21H23N3O3.C2H6/c1-4-14(23)11-17-12(2)20-13(8-9-26(17)3)10-18(28-20)21(27)25-19-15(22)6-5-7-16(19)24;1-15-10-18(20(26)23-17-4-2-16(12-25)3-5-17)19(22-11-15)24-13-21(14-24)6-8-27-9-7-21;1-2/h4-7,10-12H,8-9H2,1-3H3,(H,25,27);2-5,10-12H,6-9,13-14H2,1H3,(H,23,26);1-2H3/b14-4+,17-11+;;.

What are the key properties of (7E)-N-(2-chloro-6-fluorophenyl)-7-[(E)-2-fluorobut-2-enylidene]-6,8-dimethyl-5,8-dihydro-4H-furo[2,3-d]azepine-2-carboxamide;ethane;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

(7E)-N-(2-chloro-6-fluorophenyl)-7-[(E)-2-fluorobut-2-enylidene]-6,8-dimethyl-5,8-dihydro-4H-furo[2,3-d]azepine-2-carboxamide;ethane;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 802.36 g/mol, XLogP of 9.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7E)-N-(2-chloro-6-fluorophenyl)-7-[(E)-2-fluorobut-2-enylidene]-6,8-dimethyl-5,8-dihydro-4H-furo[2,3-d]azepine-2-carboxamide;ethane;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 142511672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).