3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-3-ylmethyl)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

C39H39F2N7O5 — CID 166551011

About 3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-3-ylmethyl)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-methyl-1-(pyridin-3-ylmethyl)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 166551011) has the molecular formula C39H39F2N7O5 and a molecular weight of 723.78 g/mol. Its IUPAC name is 3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-3-ylmethyl)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-methyl-1-(pyridin-3-ylmethyl)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: 166551011
• Molecular Formula: C39H39F2N7O5
• Molecular Weight: 723.78 g/mol
• Exact Mass: 723.30
• IUPAC Name: 3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-3-ylmethyl)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@@H](F)CN5Cc5cccnc5)nc(N(C)C[C@@H]5CCCN5C(=O)C=C)c4OC3=O)c12
• InChI: InChI=1S/C39H39F2N7O5/c1-5-29-30(41)12-11-25-15-28(49)16-32(34(25)29)48-22-31-35(53-38(48)51)36(45(4)21-27-10-8-14-47(27)33(50)6-2)44-37(43-31)52-23-39(3)17-26(40)20-46(39)19-24-9-7-13-42-18-24/h1,6-7,9,11-13,15-16,18,26-27,49H,2,8,10,14,17,19-23H2,3-4H3/t26-,27+,39+/m1/s1
• InChIKey: KOBJVJQYZCHCGR-ZCBLVASHSA-N
• XLogP: 5.36
• TPSA: 124.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.78
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methyl-1-(pyridin-3-ylmethyl)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-methyl-1-(pyridin-3-ylmethyl)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 166551011) is 3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-3-ylmethyl)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-methyl-1-(pyridin-3-ylmethyl)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-methyl-1-(pyridin-3-ylmethyl)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@@H](F)CN5Cc5cccnc5)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-methyl-1-(pyridin-3-ylmethyl)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 KOBJVJQYZCHCGR-ZCBLVASHSA-N. The full InChI is InChI=1S/C39H39F2N7O5/c1-5-29-30(41)12-11-25-15-28(49)16-32(34(25)29)48-22-31-35(53-38(48)51)36(45(4)21-27-10-8-14-47(27)33(50)6-2)44-37(43-31)52-23-39(3)17-26(40)20-46(39)19-24-9-7-13-42-18-24/h1,6-7,9,11-13,15-16,18,26-27,49H,2,8,10,14,17,19-23H2,3-4H3/t26-,27+,39+/m1/s1.

What are the key properties of 3-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-3-ylmethyl)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-methyl-1-(pyridin-3-ylmethyl)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 723.78 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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-methyl-1-(pyridin-3-ylmethyl)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 166551011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).