2-fluoro-N-[7-[4-methyl-6-(3-methyl-3-prop-1-en-2-ylhex-4-en-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide

C29H32FN3O — CID 123415691

About 2-fluoro-N-[7-[4-methyl-6-(3-methyl-3-prop-1-en-2-ylhex-4-en-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide

2-fluoro-N-[7-[4-methyl-6-(3-methyl-3-prop-1-en-2-ylhex-4-en-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 123415691) has the molecular formula C29H32FN3O and a molecular weight of 457.59 g/mol. Its IUPAC name is 2-fluoro-N-[7-[4-methyl-6-(3-methyl-3-prop-1-en-2-ylhex-4-en-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[7-[4-methyl-6-(3-methyl-3-prop-1-en-2-ylhex-4-en-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 123415691
• Molecular Formula: C29H32FN3O
• Molecular Weight: 457.59 g/mol
• Exact Mass: 457.25
• IUPAC Name: 2-fluoro-N-[7-[4-methyl-6-(3-methyl-3-prop-1-en-2-ylhex-4-en-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
• SMILES: C=C(C)C(C)(C=CC)C(C)c1cc(C)c(-c2ccc3cc(NC(=O)C4CC4F)ncc3c2)cn1
• InChI: InChI=1S/C29H32FN3O/c1-7-10-29(6,17(2)3)19(5)26-11-18(4)24(16-31-26)21-9-8-20-13-27(32-15-22(20)12-21)33-28(34)23-14-25(23)30/h7-13,15-16,19,23,25H,2,14H2,1,3-6H3,(H,32,33,34)
• InChIKey: OYULLPYQXSJPCI-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.59
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[7-[4-methyl-6-(3-methyl-3-prop-1-en-2-ylhex-4-en-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?

The IUPAC name of 2-fluoro-N-[7-[4-methyl-6-(3-methyl-3-prop-1-en-2-ylhex-4-en-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 123415691) is 2-fluoro-N-[7-[4-methyl-6-(3-methyl-3-prop-1-en-2-ylhex-4-en-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2-fluoro-N-[7-[4-methyl-6-(3-methyl-3-prop-1-en-2-ylhex-4-en-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 2-fluoro-N-[7-[4-methyl-6-(3-methyl-3-prop-1-en-2-ylhex-4-en-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide is C=C(C)C(C)(C=CC)C(C)c1cc(C)c(-c2ccc3cc(NC(=O)C4CC4F)ncc3c2)cn1.

What is the InChIKey of 2-fluoro-N-[7-[4-methyl-6-(3-methyl-3-prop-1-en-2-ylhex-4-en-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?

The InChIKey is OYULLPYQXSJPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O/c1-7-10-29(6,17(2)3)19(5)26-11-18(4)24(16-31-26)21-9-8-20-13-27(32-15-22(20)12-21)33-28(34)23-14-25(23)30/h7-13,15-16,19,23,25H,2,14H2,1,3-6H3,(H,32,33,34).

What are the key properties of 2-fluoro-N-[7-[4-methyl-6-(3-methyl-3-prop-1-en-2-ylhex-4-en-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?

2-fluoro-N-[7-[4-methyl-6-(3-methyl-3-prop-1-en-2-ylhex-4-en-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 457.59 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[7-[4-methyl-6-(3-methyl-3-prop-1-en-2-ylhex-4-en-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 123415691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).