8-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methyl-4-oxo-5,8-diazatricyclo[4.3.2.01,5]undecane-2-carbonitrile

C41H39F2N7O4 — CID 171794978

About 8-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methyl-4-oxo-5,8-diazatricyclo[4.3.2.01,5]undecane-2-carbonitrile

8-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methyl-4-oxo-5,8-diazatricyclo[4.3.2.01,5]undecane-2-carbonitrile (PubChem CID 171794978) has the molecular formula C41H39F2N7O4 and a molecular weight of 731.80 g/mol. Its IUPAC name is 8-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methyl-4-oxo-5,8-diazatricyclo[4.3.2.01,5]undecane-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methyl-4-oxo-5,8-diazatricyclo[4.3.2.01,5]undecane-2-carbonitrile
• PubChem CID: 171794978
• Molecular Formula: C41H39F2N7O4
• Molecular Weight: 731.80 g/mol
• Exact Mass: 731.30
• IUPAC Name: 8-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methyl-4-oxo-5,8-diazatricyclo[4.3.2.01,5]undecane-2-carbonitrile
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC7(C5)N6C(=O)CC7(C)C#N)nc(OCC5(CN6CC7CC7C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C41H39F2N7O4/c1-4-27-29(42)6-5-22-12-26(51)13-28(31(22)27)34-33(43)35-32(37(45-34)53-3)36(49-17-25-7-8-41(20-49)39(2,18-44)14-30(52)50(25)41)47-38(46-35)54-21-40(9-10-40)19-48-15-23-11-24(23)16-48/h1,5-6,12-13,23-25,51H,7-11,14-17,19-21H2,2-3H3
• InChIKey: MPOMZJMIUPZTRF-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 127.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.80
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methyl-4-oxo-5,8-diazatricyclo[4.3.2.01,5]undecane-2-carbonitrile?

The IUPAC name of 8-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methyl-4-oxo-5,8-diazatricyclo[4.3.2.01,5]undecane-2-carbonitrile (CID 171794978) is 8-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methyl-4-oxo-5,8-diazatricyclo[4.3.2.01,5]undecane-2-carbonitrile.

What is the SMILES notation for 8-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methyl-4-oxo-5,8-diazatricyclo[4.3.2.01,5]undecane-2-carbonitrile?

The canonical SMILES for 8-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methyl-4-oxo-5,8-diazatricyclo[4.3.2.01,5]undecane-2-carbonitrile is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC7(C5)N6C(=O)CC7(C)C#N)nc(OCC5(CN6CC7CC7C6)CC5)nc4c3F)c12.

What is the InChIKey of 8-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methyl-4-oxo-5,8-diazatricyclo[4.3.2.01,5]undecane-2-carbonitrile?

The InChIKey is MPOMZJMIUPZTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F2N7O4/c1-4-27-29(42)6-5-22-12-26(51)13-28(31(22)27)34-33(43)35-32(37(45-34)53-3)36(49-17-25-7-8-41(20-49)39(2,18-44)14-30(52)50(25)41)47-38(46-35)54-21-40(9-10-40)19-48-15-23-11-24(23)16-48/h1,5-6,12-13,23-25,51H,7-11,14-17,19-21H2,2-3H3.

What are the key properties of 8-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methyl-4-oxo-5,8-diazatricyclo[4.3.2.01,5]undecane-2-carbonitrile?

8-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methyl-4-oxo-5,8-diazatricyclo[4.3.2.01,5]undecane-2-carbonitrile has a molecular weight of 731.80 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methyl-4-oxo-5,8-diazatricyclo[4.3.2.01,5]undecane-2-carbonitrile is sourced from PubChem (CID 171794978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).