3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-8-[methyl-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]amino]-4H-pyrimido[4,5-e][1,3]oxazin-2-one

C40H46F2N6O7 — CID 175815879

About 3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-8-[methyl-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]amino]-4H-pyrimido[4,5-e][1,3]oxazin-2-one

3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-8-[methyl-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]amino]-4H-pyrimido[4,5-e][1,3]oxazin-2-one (PubChem CID 175815879) has the molecular formula C40H46F2N6O7 and a molecular weight of 760.84 g/mol. Its IUPAC name is 3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-8-[methyl-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]amino]-4H-pyrimido[4,5-e][1,3]oxazin-2-one.

Molecular Properties

• Compound Name: 3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-8-[methyl-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]amino]-4H-pyrimido[4,5-e][1,3]oxazin-2-one
• PubChem CID: 175815879
• Molecular Formula: C40H46F2N6O7
• Molecular Weight: 760.84 g/mol
• Exact Mass: 760.34
• IUPAC Name: 3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-8-[methyl-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]amino]-4H-pyrimido[4,5-e][1,3]oxazin-2-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(N3Cc4nc(OC[C@]5(C(C)(C)O)C[C@@H](F)CN5C5CCOCC5)nc(N(C)C[C@@H]5CCCN5C(=O)C=C)c4OC3=O)c12
• InChI: InChI=1S/C40H46F2N6O7/c1-6-29-30(42)11-10-24-17-28(49)18-32(34(24)29)47-22-31-35(55-38(47)51)36(45(5)21-27-9-8-14-46(27)33(50)7-2)44-37(43-31)54-23-40(39(3,4)52)19-25(41)20-48(40)26-12-15-53-16-13-26/h1,7,10-11,17-18,25-27,49,52H,2,8-9,12-16,19-23H2,3-5H3/t25-,27+,40+/m1/s1
• InChIKey: HBZWALLYHAOWBR-TUXBQCJKSA-N
• XLogP: 4.70
• TPSA: 141.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.84
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-8-[methyl-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]amino]-4H-pyrimido[4,5-e][1,3]oxazin-2-one?

The IUPAC name of 3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-8-[methyl-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]amino]-4H-pyrimido[4,5-e][1,3]oxazin-2-one (CID 175815879) is 3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-8-[methyl-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]amino]-4H-pyrimido[4,5-e][1,3]oxazin-2-one.

What is the SMILES notation for 3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-8-[methyl-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]amino]-4H-pyrimido[4,5-e][1,3]oxazin-2-one?

The canonical SMILES for 3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-8-[methyl-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]amino]-4H-pyrimido[4,5-e][1,3]oxazin-2-one is C#Cc1c(F)ccc2cc(O)cc(N3Cc4nc(OC[C@]5(C(C)(C)O)C[C@@H](F)CN5C5CCOCC5)nc(N(C)C[C@@H]5CCCN5C(=O)C=C)c4OC3=O)c12.

What is the InChIKey of 3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-8-[methyl-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]amino]-4H-pyrimido[4,5-e][1,3]oxazin-2-one?

The InChIKey is HBZWALLYHAOWBR-TUXBQCJKSA-N. The full InChI is InChI=1S/C40H46F2N6O7/c1-6-29-30(42)11-10-24-17-28(49)18-32(34(24)29)47-22-31-35(55-38(47)51)36(45(5)21-27-9-8-14-46(27)33(50)7-2)44-37(43-31)54-23-40(39(3,4)52)19-25(41)20-48(40)26-12-15-53-16-13-26/h1,7,10-11,17-18,25-27,49,52H,2,8-9,12-16,19-23H2,3-5H3/t25-,27+,40+/m1/s1.

What are the key properties of 3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-8-[methyl-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]amino]-4H-pyrimido[4,5-e][1,3]oxazin-2-one?

3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-8-[methyl-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]amino]-4H-pyrimido[4,5-e][1,3]oxazin-2-one has a molecular weight of 760.84 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-8-[methyl-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]amino]-4H-pyrimido[4,5-e][1,3]oxazin-2-one is sourced from PubChem (CID 175815879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).