1-[(2R)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C35H42FN7O2 — CID 158858620

About 1-[(2R)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 158858620) has the molecular formula C35H42FN7O2 and a molecular weight of 611.77 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 158858620
• Molecular Formula: C35H42FN7O2
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.34
• IUPAC Name: 1-[(2R)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCCN3CCCCCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C35H42FN7O2/c1-25-10-8-11-27-12-9-13-31(32(25)27)41-17-14-29-30(24-41)38-35(45-21-20-40-15-6-4-5-7-16-40)39-33(29)42-18-19-43(34(44)26(2)36)28(23-42)22-37-3/h8-13,28H,2,4-7,14-24H2,1H3/t28-/m0/s1
• InChIKey: INTYGHYMGHOISL-NDEPHWFRSA-N
• XLogP: 5.18
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 158858620) is 1-[(2R)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCCN3CCCCCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is INTYGHYMGHOISL-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H42FN7O2/c1-25-10-8-11-27-12-9-13-31(32(25)27)41-17-14-29-30(24-41)38-35(45-21-20-40-15-6-4-5-7-16-40)39-33(29)42-18-19-43(34(44)26(2)36)28(23-42)22-37-3/h8-13,28H,2,4-7,14-24H2,1H3/t28-/m0/s1.

What are the key properties of 1-[(2R)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2R)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 611.77 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 158858620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).