N-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[4-[(3S)-3-methylmorpholin-4-yl]cyclohexyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide

C45H52F3N7O4 — CID 175815582

About N-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[4-[(3S)-3-methylmorpholin-4-yl]cyclohexyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide

N-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[4-[(3S)-3-methylmorpholin-4-yl]cyclohexyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide (PubChem CID 175815582) has the molecular formula C45H52F3N7O4 and a molecular weight of 811.95 g/mol. Its IUPAC name is N-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[4-[(3S)-3-methylmorpholin-4-yl]cyclohexyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[4-[(3S)-3-methylmorpholin-4-yl]cyclohexyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide
• PubChem CID: 175815582
• Molecular Formula: C45H52F3N7O4
• Molecular Weight: 811.95 g/mol
• Exact Mass: 811.40
• IUPAC Name: N-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[4-[(3S)-3-methylmorpholin-4-yl]cyclohexyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCCC(NC(=O)C=C)C5)nc(OC[C@]5(C)C[C@@H](F)CN5C5CCC(N6CCOC[C@@H]6C)CC5)nc4c3F)c12
• InChI: InChI=1S/C45H52F3N7O4/c1-5-34-37(47)15-10-28-19-33(56)20-35(39(28)34)41-40(48)42-36(22-49-41)43(53-16-8-7-9-30(24-53)50-38(57)6-2)52-44(51-42)59-26-45(4)21-29(46)23-55(45)32-13-11-31(12-14-32)54-17-18-58-25-27(54)3/h1,6,10,15,19-20,22,27,29-32,56H,2,7-9,11-14,16-18,21,23-26H2,3-4H3,(H,50,57)/t27-,29+,30?,31?,32?,45-/m0/s1
• InChIKey: LBDRBRVMJSTEFA-IAYMLEOYSA-N
• XLogP: 6.68
• TPSA: 116.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.95
LogP ≤ 5	6.68
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-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[4-[(3S)-3-methylmorpholin-4-yl]cyclohexyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

The IUPAC name of N-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[4-[(3S)-3-methylmorpholin-4-yl]cyclohexyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide (CID 175815582) is N-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[4-[(3S)-3-methylmorpholin-4-yl]cyclohexyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[4-[(3S)-3-methylmorpholin-4-yl]cyclohexyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

The canonical SMILES for N-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[4-[(3S)-3-methylmorpholin-4-yl]cyclohexyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCCC(NC(=O)C=C)C5)nc(OC[C@]5(C)C[C@@H](F)CN5C5CCC(N6CCOC[C@@H]6C)CC5)nc4c3F)c12.

What is the InChIKey of N-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[4-[(3S)-3-methylmorpholin-4-yl]cyclohexyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

The InChIKey is LBDRBRVMJSTEFA-IAYMLEOYSA-N. The full InChI is InChI=1S/C45H52F3N7O4/c1-5-34-37(47)15-10-28-19-33(56)20-35(39(28)34)41-40(48)42-36(22-49-41)43(53-16-8-7-9-30(24-53)50-38(57)6-2)52-44(51-42)59-26-45(4)21-29(46)23-55(45)32-13-11-31(12-14-32)54-17-18-58-25-27(54)3/h1,6,10,15,19-20,22,27,29-32,56H,2,7-9,11-14,16-18,21,23-26H2,3-4H3,(H,50,57)/t27-,29+,30?,31?,32?,45-/m0/s1.

What are the key properties of N-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[4-[(3S)-3-methylmorpholin-4-yl]cyclohexyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

N-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[4-[(3S)-3-methylmorpholin-4-yl]cyclohexyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide has a molecular weight of 811.95 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[4-[(3S)-3-methylmorpholin-4-yl]cyclohexyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide is sourced from PubChem (CID 175815582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).