1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one

C40H47F2N5O4 — CID 166550940

About 1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166550940) has the molecular formula C40H47F2N5O4 and a molecular weight of 699.84 g/mol. Its IUPAC name is 1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166550940
• Molecular Formula: C40H47F2N5O4
• Molecular Weight: 699.84 g/mol
• Exact Mass: 699.36
• IUPAC Name: 1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc([C@@H]3CCc4c(nc(OC[C@]5(C)C[C@@H](F)CN5C5CCOCC5)nc4N(C)C[C@@H]4CCCN4C(=O)C=C)C3)c12
• InChI: InChI=1S/C40H47F2N5O4/c1-5-31-34(42)12-10-26-18-30(48)20-33(37(26)31)25-9-11-32-35(19-25)43-39(44-38(32)45(4)23-29-8-7-15-46(29)36(49)6-2)51-24-40(3)21-27(41)22-47(40)28-13-16-50-17-14-28/h1,6,10,12,18,20,25,27-29,48H,2,7-9,11,13-17,19,21-24H2,3-4H3/t25-,27-,29+,40+/m1/s1
• InChIKey: YDWRBJWHLSRDEU-SMOMIUOUSA-N
• XLogP: 5.70
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.84
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166550940) is 1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one is C#Cc1c(F)ccc2cc(O)cc([C@@H]3CCc4c(nc(OC[C@]5(C)C[C@@H](F)CN5C5CCOCC5)nc4N(C)C[C@@H]4CCCN4C(=O)C=C)C3)c12.

What is the InChIKey of 1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is YDWRBJWHLSRDEU-SMOMIUOUSA-N. The full InChI is InChI=1S/C40H47F2N5O4/c1-5-31-34(42)12-10-26-18-30(48)20-33(37(26)31)25-9-11-32-35(19-25)43-39(44-38(32)45(4)23-29-8-7-15-46(29)36(49)6-2)51-24-40(3)21-27(41)22-47(40)28-13-16-50-17-14-28/h1,6,10,12,18,20,25,27-29,48H,2,7-9,11,13-17,19,21-24H2,3-4H3/t25-,27-,29+,40+/m1/s1.

What are the key properties of 1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 699.84 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[[(7R)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166550940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).