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

C37H36F4N6O4 — CID 168987488

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

N-[(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-3-yl]prop-2-enamide (PubChem CID 168987488) has the molecular formula C37H36F4N6O4 and a molecular weight of 704.73 g/mol. Its IUPAC name is N-[(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-3-yl]prop-2-enamide
• PubChem CID: 168987488
• Molecular Formula: C37H36F4N6O4
• Molecular Weight: 704.73 g/mol
• Exact Mass: 704.27
• IUPAC Name: N-[(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-3-yl]prop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC(F)(F)C[C@@H](NC(=O)C=C)C5)nc(OCC5(CN6CCOCC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C37H36F4N6O4/c1-3-25-28(38)6-5-22-15-24(48)16-26(30(22)25)32-31(39)33-27(18-42-32)34(47-10-9-37(40,41)17-23(19-47)43-29(49)4-2)45-35(44-33)51-21-36(7-8-36)20-46-11-13-50-14-12-46/h1,4-6,15-16,18,23,48H,2,7-14,17,19-21H2,(H,43,49)/t23-/m1/s1
• InChIKey: GVCFMBAOQHMBOX-HSZRJFAPSA-N
• XLogP: 5.21
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.73
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-3-yl]prop-2-enamide (CID 168987488) is N-[(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-3-yl]prop-2-enamide.

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

The canonical SMILES for N-[(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-3-yl]prop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC(F)(F)C[C@@H](NC(=O)C=C)C5)nc(OCC5(CN6CCOCC6)CC5)nc4c3F)c12.

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

The InChIKey is GVCFMBAOQHMBOX-HSZRJFAPSA-N. The full InChI is InChI=1S/C37H36F4N6O4/c1-3-25-28(38)6-5-22-15-24(48)16-26(30(22)25)32-31(39)33-27(18-42-32)34(47-10-9-37(40,41)17-23(19-47)43-29(49)4-2)45-35(44-33)51-21-36(7-8-36)20-46-11-13-50-14-12-46/h1,4-6,15-16,18,23,48H,2,7-14,17,19-21H2,(H,43,49)/t23-/m1/s1.

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

N-[(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-3-yl]prop-2-enamide has a molecular weight of 704.73 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5,5-difluoroazepan-3-yl]prop-2-enamide is sourced from PubChem (CID 168987488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).