(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-2-one

C31H30ClFN6O4 — CID 167317952

About (5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-2-one

(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-2-one (PubChem CID 167317952) has the molecular formula C31H30ClFN6O4 and a molecular weight of 605.07 g/mol. Its IUPAC name is (5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-2-one
• PubChem CID: 167317952
• Molecular Formula: C31H30ClFN6O4
• Molecular Weight: 605.07 g/mol
• Exact Mass: 604.20
• IUPAC Name: (5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-2-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCC(=O)N3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C31H30ClFN6O4/c1-18(33)30(41)39-12-11-38(15-21(39)14-34-2)29-23-17-42-26(22-7-3-5-19-6-4-8-24(32)28(19)22)13-25(23)36-31(37-29)43-16-20-9-10-27(40)35-20/h3-8,20-21,26H,1,9-17H2,(H,35,40)/t20-,21-,26?/m0/s1
• InChIKey: NIRLLLPXCZCAII-IPEYFGQDSA-N
• XLogP: 4.17
• TPSA: 101.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.07
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
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 (5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-2-one (CID 167317952) is (5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-2-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCC(=O)N3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of (5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-2-one?

The InChIKey is NIRLLLPXCZCAII-IPEYFGQDSA-N. The full InChI is InChI=1S/C31H30ClFN6O4/c1-18(33)30(41)39-12-11-38(15-21(39)14-34-2)29-23-17-42-26(22-7-3-5-19-6-4-8-24(32)28(19)22)13-25(23)36-31(37-29)43-16-20-9-10-27(40)35-20/h3-8,20-21,26H,1,9-17H2,(H,35,40)/t20-,21-,26?/m0/s1.

What are the key properties of (5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-2-one?

(5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-2-one has a molecular weight of 605.07 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 167317952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).