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

C36H40FN5O6 — CID 168987588

About N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-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]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide (PubChem CID 168987588) has the molecular formula C36H40FN5O6 and a molecular weight of 657.74 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]-7,8-dihydro-5H-pyrano[4,3-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]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide
• PubChem CID: 168987588
• Molecular Formula: C36H40FN5O6
• Molecular Weight: 657.74 g/mol
• Exact Mass: 657.30
• IUPAC Name: N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(C3Cc4nc(OCC5(CN6CCOCC6)CC5)nc(N5CCOC[C@H](NC(=O)C=C)C5)c4CO3)c12
• InChI: InChI=1S/C36H40FN5O6/c1-3-26-29(37)6-5-23-15-25(43)16-27(33(23)26)31-17-30-28(20-47-31)34(42-11-14-46-19-24(18-42)38-32(44)4-2)40-35(39-30)48-22-36(7-8-36)21-41-9-12-45-13-10-41/h1,4-6,15-16,24,31,43H,2,7-14,17-22H2,(H,38,44)/t24-,31?/m1/s1
• InChIKey: YTBIFRUEDCZTGP-LZDHLTRGSA-N
• XLogP: 3.27
• TPSA: 118.51 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	657.74
LogP ≤ 5	3.27
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]-7,8-dihydro-5H-pyrano[4,3-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]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide (CID 168987588) is N-[(6R)-4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-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]-7,8-dihydro-5H-pyrano[4,3-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]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(C3Cc4nc(OCC5(CN6CCOCC6)CC5)nc(N5CCOC[C@H](NC(=O)C=C)C5)c4CO3)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]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide?

The InChIKey is YTBIFRUEDCZTGP-LZDHLTRGSA-N. The full InChI is InChI=1S/C36H40FN5O6/c1-3-26-29(37)6-5-23-15-25(43)16-27(33(23)26)31-17-30-28(20-47-31)34(42-11-14-46-19-24(18-42)38-32(44)4-2)40-35(39-30)48-22-36(7-8-36)21-41-9-12-45-13-10-41/h1,4-6,15-16,24,31,43H,2,7-14,17-22H2,(H,38,44)/t24-,31?/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]-7,8-dihydro-5H-pyrano[4,3-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]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide has a molecular weight of 657.74 g/mol, XLogP of 3.27, 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]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide is sourced from PubChem (CID 168987588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).