N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-7-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide

C33H37F4N3O4 — CID 176589837

About N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-7-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide

N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-7-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 176589837) has the molecular formula C33H37F4N3O4 and a molecular weight of 615.67 g/mol. Its IUPAC name is N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-7-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-7-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
• PubChem CID: 176589837
• Molecular Formula: C33H37F4N3O4
• Molecular Weight: 615.67 g/mol
• Exact Mass: 615.27
• IUPAC Name: N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-7-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
• SMILES: COCCN1CCc2cc(C(=O)N[C@@H]3C4CCC(/C4=C/C4CC4)[C@@H]3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c(OC)cc2C1
• InChI: InChI=1S/C33H37F4N3O4/c1-43-12-11-40-10-9-19-14-25(28(44-2)15-20(19)17-40)31(41)39-30-23-7-6-22(24(23)13-18-3-4-18)29(30)32(42)38-21-5-8-27(34)26(16-21)33(35,36)37/h5,8,13-16,18,22-23,29-30H,3-4,6-7,9-12,17H2,1-2H3,(H,38,42)(H,39,41)/b24-13-/t22?,23?,29-,30+/m0/s1
• InChIKey: GURWWRPHBQPWKI-WPFCWCSLSA-N
• XLogP: 5.59
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.67
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-7-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?

The IUPAC name of N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-7-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 176589837) is N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-7-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide.

What is the SMILES notation for N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-7-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?

The canonical SMILES for N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-7-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide is COCCN1CCc2cc(C(=O)N[C@@H]3C4CCC(/C4=C/C4CC4)[C@@H]3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c(OC)cc2C1.

What is the InChIKey of N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-7-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?

The InChIKey is GURWWRPHBQPWKI-WPFCWCSLSA-N. The full InChI is InChI=1S/C33H37F4N3O4/c1-43-12-11-40-10-9-19-14-25(28(44-2)15-20(19)17-40)31(41)39-30-23-7-6-22(24(23)13-18-3-4-18)29(30)32(42)38-21-5-8-27(34)26(16-21)33(35,36)37/h5,8,13-16,18,22-23,29-30H,3-4,6-7,9-12,17H2,1-2H3,(H,38,42)(H,39,41)/b24-13-/t22?,23?,29-,30+/m0/s1.

What are the key properties of N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-7-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?

N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-7-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 615.67 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-7-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 176589837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).