N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide

C36H41FN6O5 — CID 168987585

About N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide

N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide (PubChem CID 168987585) has the molecular formula C36H41FN6O5 and a molecular weight of 656.76 g/mol. Its IUPAC name is N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide
• PubChem CID: 168987585
• Molecular Formula: C36H41FN6O5
• Molecular Weight: 656.76 g/mol
• Exact Mass: 656.31
• IUPAC Name: N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OCC5(CN6CCOCC6)CC5)nc4N4CCOC[C@H](NC(=O)C=C)C4)C3)c12
• InChI: InChI=1S/C36H41FN6O5/c1-3-27-29(37)6-5-24-17-26(44)18-31(33(24)27)42-10-7-28-30(20-42)39-35(48-23-36(8-9-36)22-41-11-14-46-15-12-41)40-34(28)43-13-16-47-21-25(19-43)38-32(45)4-2/h1,4-6,17-18,25,44H,2,7-16,19-23H2,(H,38,45)/t25-/m1/s1
• InChIKey: LQWBHYUYVVLZIN-RUZDIDTESA-N
• XLogP: 3.02
• TPSA: 112.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.76
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
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 N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide?

The IUPAC name of N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide (CID 168987585) is N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide.

What is the SMILES notation for N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide?

The canonical SMILES for N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OCC5(CN6CCOCC6)CC5)nc4N4CCOC[C@H](NC(=O)C=C)C4)C3)c12.

What is the InChIKey of N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide?

The InChIKey is LQWBHYUYVVLZIN-RUZDIDTESA-N. The full InChI is InChI=1S/C36H41FN6O5/c1-3-27-29(37)6-5-24-17-26(44)18-31(33(24)27)42-10-7-28-30(20-42)39-35(48-23-36(8-9-36)22-41-11-14-46-15-12-41)40-34(28)43-13-16-47-21-25(19-43)38-32(45)4-2/h1,4-6,17-18,25,44H,2,7-16,19-23H2,(H,38,45)/t25-/m1/s1.

What are the key properties of N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide?

N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide has a molecular weight of 656.76 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide is sourced from PubChem (CID 168987585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).