N-[1-[(7R)-7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide

C43H52F2N8O5 — CID 166551172

About N-[1-[(7R)-7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide

N-[1-[(7R)-7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide (PubChem CID 166551172) has the molecular formula C43H52F2N8O5 and a molecular weight of 798.94 g/mol. Its IUPAC name is N-[1-[(7R)-7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[(7R)-7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide
• PubChem CID: 166551172
• Molecular Formula: C43H52F2N8O5
• Molecular Weight: 798.94 g/mol
• Exact Mass: 798.40
• IUPAC Name: N-[1-[(7R)-7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide
• SMILES: C#Cc1c(F)ccc2c1N([C@H]1COc3c(nc(OC[C@]4(C)C[C@@H](F)CN4c4ccc(N5CCOC[C@H]5C)nc4)nc3N3CCCCC(NC(=O)C=C)C3)C1)C[C@@H](O)C2
• InChI: InChI=1S/C43H52F2N8O5/c1-5-34-35(45)12-10-28-17-33(54)23-52(39(28)34)32-18-36-40(57-25-32)41(50-14-8-7-9-30(22-50)47-38(55)6-2)49-42(48-36)58-26-43(4)19-29(44)21-53(43)31-11-13-37(46-20-31)51-15-16-56-24-27(51)3/h1,6,10-13,20,27,29-30,32-33,54H,2,7-9,14-19,21-26H2,3-4H3,(H,47,55)/t27-,29-,30?,32-,33+,43+/m1/s1
• InChIKey: BYNGOVZMMWTOKC-ZOTPZZMHSA-N
• XLogP: 3.99
• TPSA: 128.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.94
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[1-[(7R)-7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

The IUPAC name of N-[1-[(7R)-7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide (CID 166551172) is N-[1-[(7R)-7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[(7R)-7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

The canonical SMILES for N-[1-[(7R)-7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide is C#Cc1c(F)ccc2c1N([C@H]1COc3c(nc(OC[C@]4(C)C[C@@H](F)CN4c4ccc(N5CCOC[C@H]5C)nc4)nc3N3CCCCC(NC(=O)C=C)C3)C1)C[C@@H](O)C2.

What is the InChIKey of N-[1-[(7R)-7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

The InChIKey is BYNGOVZMMWTOKC-ZOTPZZMHSA-N. The full InChI is InChI=1S/C43H52F2N8O5/c1-5-34-35(45)12-10-28-17-33(54)23-52(39(28)34)32-18-36-40(57-25-32)41(50-14-8-7-9-30(22-50)47-38(55)6-2)49-42(48-36)58-26-43(4)19-29(44)21-53(43)31-11-13-37(46-20-31)51-15-16-56-24-27(51)3/h1,6,10-13,20,27,29-30,32-33,54H,2,7-9,14-19,21-26H2,3-4H3,(H,47,55)/t27-,29-,30?,32-,33+,43+/m1/s1.

What are the key properties of N-[1-[(7R)-7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

N-[1-[(7R)-7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide has a molecular weight of 798.94 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(7R)-7-[(3S)-8-ethynyl-7-fluoro-3-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide is sourced from PubChem (CID 166551172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).