1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C32H38FN5O3 — CID 146389506

About 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146389506) has the molecular formula C32H38FN5O3 and a molecular weight of 559.69 g/mol. Its IUPAC name is 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146389506
• Molecular Formula: C32H38FN5O3
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.30
• IUPAC Name: 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CC(F)CN3C)nc3c2CCC(c2cc(O)cc4ccccc24)C3)C(C)C1
• InChI: InChI=1S/C32H38FN5O3/c1-4-30(40)37-11-12-38(20(2)17-37)31-27-10-9-22(28-16-25(39)13-21-7-5-6-8-26(21)28)14-29(27)34-32(35-31)41-19-24-15-23(33)18-36(24)3/h4-8,13,16,20,22-24,39H,1,9-12,14-15,17-19H2,2-3H3
• InChIKey: DUOUYBLCVWUUFI-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146389506) is 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CC(F)CN3C)nc3c2CCC(c2cc(O)cc4ccccc24)C3)C(C)C1.

What is the InChIKey of 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is DUOUYBLCVWUUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN5O3/c1-4-30(40)37-11-12-38(20(2)17-37)31-27-10-9-22(28-16-25(39)13-21-7-5-6-8-26(21)28)14-29(27)34-32(35-31)41-19-24-15-23(33)18-36(24)3/h4-8,13,16,20,22-24,39H,1,9-12,14-15,17-19H2,2-3H3.

What are the key properties of 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 559.69 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146389506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).