4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-6-methyl-5,7-dihydro-1,4-oxazepin-6-ol

C36H36F3N5O4 — CID 171099589

About 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-6-methyl-5,7-dihydro-1,4-oxazepin-6-ol

4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-6-methyl-5,7-dihydro-1,4-oxazepin-6-ol (PubChem CID 171099589) has the molecular formula C36H36F3N5O4 and a molecular weight of 659.71 g/mol. Its IUPAC name is 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-6-methyl-5,7-dihydro-1,4-oxazepin-6-ol.

Molecular Properties

• Compound Name: 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-6-methyl-5,7-dihydro-1,4-oxazepin-6-ol
• PubChem CID: 171099589
• Molecular Formula: C36H36F3N5O4
• Molecular Weight: 659.71 g/mol
• Exact Mass: 659.27
• IUPAC Name: 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-6-methyl-5,7-dihydro-1,4-oxazepin-6-ol
• SMILES: CC#Cc1nc(-c2cc(O)cc3ccc(F)c(CC)c23)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3C=COCC(C)(O)C3)c12
• InChI: InChI=1S/C36H36F3N5O4/c1-4-7-27-29-32(30(39)31(40-27)25-15-23(45)14-21-8-9-26(38)24(5-2)28(21)25)41-34(42-33(29)43-12-13-47-19-35(3,46)18-43)48-20-36-10-6-11-44(36)17-22(37)16-36/h8-9,12-15,22,45-46H,5-6,10-11,16-20H2,1-3H3/t22-,35?,36+/m1/s1
• InChIKey: BITJKNBIIRBNSJ-FDGAOIGYSA-N
• XLogP: 5.78
• TPSA: 104.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.71
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-6-methyl-5,7-dihydro-1,4-oxazepin-6-ol?

The IUPAC name of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-6-methyl-5,7-dihydro-1,4-oxazepin-6-ol (CID 171099589) is 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-6-methyl-5,7-dihydro-1,4-oxazepin-6-ol.

What is the SMILES notation for 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-6-methyl-5,7-dihydro-1,4-oxazepin-6-ol?

The canonical SMILES for 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-6-methyl-5,7-dihydro-1,4-oxazepin-6-ol is CC#Cc1nc(-c2cc(O)cc3ccc(F)c(CC)c23)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3C=COCC(C)(O)C3)c12.

What is the InChIKey of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-6-methyl-5,7-dihydro-1,4-oxazepin-6-ol?

The InChIKey is BITJKNBIIRBNSJ-FDGAOIGYSA-N. The full InChI is InChI=1S/C36H36F3N5O4/c1-4-7-27-29-32(30(39)31(40-27)25-15-23(45)14-21-8-9-26(38)24(5-2)28(21)25)41-34(42-33(29)43-12-13-47-19-35(3,46)18-43)48-20-36-10-6-11-44(36)17-22(37)16-36/h8-9,12-15,22,45-46H,5-6,10-11,16-20H2,1-3H3/t22-,35?,36+/m1/s1.

What are the key properties of 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-6-methyl-5,7-dihydro-1,4-oxazepin-6-ol?

4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-6-methyl-5,7-dihydro-1,4-oxazepin-6-ol has a molecular weight of 659.71 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-6-methyl-5,7-dihydro-1,4-oxazepin-6-ol is sourced from PubChem (CID 171099589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).