(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one

C40H36F3N7O2 — CID 170619073

About (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one

(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 170619073) has the molecular formula C40H36F3N7O2 and a molecular weight of 703.77 g/mol. Its IUPAC name is (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
• PubChem CID: 170619073
• Molecular Formula: C40H36F3N7O2
• Molecular Weight: 703.77 g/mol
• Exact Mass: 703.29
• IUPAC Name: (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
• SMILES: C#Cc1cccc2cccc(-c3ncc4c(N5CCCN(C(=O)/C(F)=C/c6ccccn6)CC5)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C40H36F3N7O2/c1-2-26-9-5-10-27-11-6-13-30(33(26)27)35-34(43)36-31(23-45-35)37(47-39(46-36)52-25-40-14-7-18-50(40)24-28(41)22-40)48-16-8-17-49(20-19-48)38(51)32(42)21-29-12-3-4-15-44-29/h1,3-6,9-13,15,21,23,28H,7-8,14,16-20,22,24-25H2/b32-21-/t28?,40-/m0/s1
• InChIKey: DFBWAEMGMOKWJA-LOQRHVSUSA-N
• XLogP: 6.36
• TPSA: 87.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.77
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?

The IUPAC name of (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one (CID 170619073) is (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one.

What is the SMILES notation for (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?

The canonical SMILES for (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one is C#Cc1cccc2cccc(-c3ncc4c(N5CCCN(C(=O)/C(F)=C/c6ccccn6)CC5)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?

The InChIKey is DFBWAEMGMOKWJA-LOQRHVSUSA-N. The full InChI is InChI=1S/C40H36F3N7O2/c1-2-26-9-5-10-27-11-6-13-30(33(26)27)35-34(43)36-31(23-45-35)37(47-39(46-36)52-25-40-14-7-18-50(40)24-28(41)22-40)48-16-8-17-49(20-19-48)38(51)32(42)21-29-12-3-4-15-44-29/h1,3-6,9-13,15,21,23,28H,7-8,14,16-20,22,24-25H2/b32-21-/t28?,40-/m0/s1.

What are the key properties of (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?

(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one has a molecular weight of 703.77 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 170619073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).