N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide

C41H49F2N5O7 — CID 175815615

About N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide

N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide (PubChem CID 175815615) has the molecular formula C41H49F2N5O7 and a molecular weight of 761.87 g/mol. Its IUPAC name is N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide
• PubChem CID: 175815615
• Molecular Formula: C41H49F2N5O7
• Molecular Weight: 761.87 g/mol
• Exact Mass: 761.36
• IUPAC Name: N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(C3COc4c(NCC5(N(C)C(=O)C=C)CCCC5)nc(OC[C@]5(C(C)(C)O)C[C@@H](F)CN5C5CCOCC5)nc4O3)c12
• InChI: InChI=1S/C41H49F2N5O7/c1-6-29-31(43)11-10-25-18-28(49)19-30(34(25)29)32-22-53-35-36(44-23-40(14-8-9-15-40)47(5)33(50)7-2)45-38(46-37(35)55-32)54-24-41(39(3,4)51)20-26(42)21-48(41)27-12-16-52-17-13-27/h1,7,10-11,18-19,26-27,32,49,51H,2,8-9,12-17,20-24H2,3-5H3,(H,44,45,46)/t26-,32?,41+/m1/s1
• InChIKey: ZGPFNRVOVGONGJ-MBHSDHFASA-N
• XLogP: 5.45
• TPSA: 138.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.87
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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)-2-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide?

The IUPAC name of N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide (CID 175815615) is N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide?

The canonical SMILES for N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(C3COc4c(NCC5(N(C)C(=O)C=C)CCCC5)nc(OC[C@]5(C(C)(C)O)C[C@@H](F)CN5C5CCOCC5)nc4O3)c12.

What is the InChIKey of N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide?

The InChIKey is ZGPFNRVOVGONGJ-MBHSDHFASA-N. The full InChI is InChI=1S/C41H49F2N5O7/c1-6-29-31(43)11-10-25-18-28(49)19-30(34(25)29)32-22-53-35-36(44-23-40(14-8-9-15-40)47(5)33(50)7-2)45-38(46-37(35)55-32)54-24-41(39(3,4)51)20-26(42)21-48(41)27-12-16-52-17-13-27/h1,7,10-11,18-19,26-27,32,49,51H,2,8-9,12-17,20-24H2,3-5H3,(H,44,45,46)/t26-,32?,41+/m1/s1.

What are the key properties of N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide?

N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide has a molecular weight of 761.87 g/mol, XLogP of 5.45, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide is sourced from PubChem (CID 175815615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).