methyl 1-[1-(3-chloro-5-fluoroanilino)-2-phenylethyl]-3-[(6-methoxy-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C29H25ClFN3O5 — CID 146331198

About methyl 1-[1-(3-chloro-5-fluoroanilino)-2-phenylethyl]-3-[(6-methoxy-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

methyl 1-[1-(3-chloro-5-fluoroanilino)-2-phenylethyl]-3-[(6-methoxy-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 146331198) has the molecular formula C29H25ClFN3O5 and a molecular weight of 549.99 g/mol. Its IUPAC name is methyl 1-[1-(3-chloro-5-fluoroanilino)-2-phenylethyl]-3-[(6-methoxy-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[1-(3-chloro-5-fluoroanilino)-2-phenylethyl]-3-[(6-methoxy-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
• PubChem CID: 146331198
• Molecular Formula: C29H25ClFN3O5
• Molecular Weight: 549.99 g/mol
• Exact Mass: 549.15
• IUPAC Name: methyl 1-[1-(3-chloro-5-fluoroanilino)-2-phenylethyl]-3-[(6-methoxy-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
• SMILES: COC(=O)C1=C(C(=O)Nc2ccc(OC)nc2)C2C=CC1(C(Cc1ccccc1)Nc1cc(F)cc(Cl)c1)O2
• InChI: InChI=1S/C29H25ClFN3O5/c1-37-24-9-8-20(16-32-24)34-27(35)25-22-10-11-29(39-22,26(25)28(36)38-2)23(12-17-6-4-3-5-7-17)33-21-14-18(30)13-19(31)15-21/h3-11,13-16,22-23,33H,12H2,1-2H3,(H,34,35)
• InChIKey: CYVRBIQIBSWHQP-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.99
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(3-chloro-5-fluoroanilino)-2-phenylethyl]-3-[(6-methoxy-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

The IUPAC name of methyl 1-[1-(3-chloro-5-fluoroanilino)-2-phenylethyl]-3-[(6-methoxy-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 146331198) is methyl 1-[1-(3-chloro-5-fluoroanilino)-2-phenylethyl]-3-[(6-methoxy-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

What is the SMILES notation for methyl 1-[1-(3-chloro-5-fluoroanilino)-2-phenylethyl]-3-[(6-methoxy-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

The canonical SMILES for methyl 1-[1-(3-chloro-5-fluoroanilino)-2-phenylethyl]-3-[(6-methoxy-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is COC(=O)C1=C(C(=O)Nc2ccc(OC)nc2)C2C=CC1(C(Cc1ccccc1)Nc1cc(F)cc(Cl)c1)O2.

What is the InChIKey of methyl 1-[1-(3-chloro-5-fluoroanilino)-2-phenylethyl]-3-[(6-methoxy-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

The InChIKey is CYVRBIQIBSWHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN3O5/c1-37-24-9-8-20(16-32-24)34-27(35)25-22-10-11-29(39-22,26(25)28(36)38-2)23(12-17-6-4-3-5-7-17)33-21-14-18(30)13-19(31)15-21/h3-11,13-16,22-23,33H,12H2,1-2H3,(H,34,35).

What are the key properties of methyl 1-[1-(3-chloro-5-fluoroanilino)-2-phenylethyl]-3-[(6-methoxy-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

methyl 1-[1-(3-chloro-5-fluoroanilino)-2-phenylethyl]-3-[(6-methoxy-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 549.99 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[1-(3-chloro-5-fluoroanilino)-2-phenylethyl]-3-[(6-methoxy-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 146331198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).