(Z)-1-[(1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-(6-methoxy-2-pyridinyl)prop-2-en-1-one

C42H37F4N7O4 — CID 175976395

About (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-(6-methoxy-2-pyridinyl)prop-2-en-1-one

(Z)-1-[(1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-(6-methoxy-2-pyridinyl)prop-2-en-1-one (PubChem CID 175976395) has the molecular formula C42H37F4N7O4 and a molecular weight of 779.80 g/mol. Its IUPAC name is (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-(6-methoxy-2-pyridinyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-(6-methoxy-2-pyridinyl)prop-2-en-1-one
• PubChem CID: 175976395
• Molecular Formula: C42H37F4N7O4
• Molecular Weight: 779.80 g/mol
• Exact Mass: 779.28
• IUPAC Name: (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-(6-methoxy-2-pyridinyl)prop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)/C(F)=C/c5cccc(OC)n5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C42H37F4N7O4/c1-3-29-32(44)11-8-23-14-28(54)16-30(35(23)29)37-36(46)38-31(18-47-37)39(50-41(49-38)57-22-42-12-5-13-52(42)19-24(43)17-42)51-20-26-9-10-27(21-51)53(26)40(55)33(45)15-25-6-4-7-34(48-25)56-2/h1,4,6-8,11,14-16,18,24,26-27,54H,5,9-10,12-13,17,19-22H2,2H3/b33-15-/t24-,26-,27+,42+/m1/s1
• InChIKey: UFAUSDJYMNWRJD-ILNGJNKQSA-N
• XLogP: 6.36
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.80
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
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 (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-(6-methoxy-2-pyridinyl)prop-2-en-1-one?

The IUPAC name of (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-(6-methoxy-2-pyridinyl)prop-2-en-1-one (CID 175976395) is (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-(6-methoxy-2-pyridinyl)prop-2-en-1-one.

What is the SMILES notation for (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-(6-methoxy-2-pyridinyl)prop-2-en-1-one?

The canonical SMILES for (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-(6-methoxy-2-pyridinyl)prop-2-en-1-one is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)/C(F)=C/c5cccc(OC)n5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-(6-methoxy-2-pyridinyl)prop-2-en-1-one?

The InChIKey is UFAUSDJYMNWRJD-ILNGJNKQSA-N. The full InChI is InChI=1S/C42H37F4N7O4/c1-3-29-32(44)11-8-23-14-28(54)16-30(35(23)29)37-36(46)38-31(18-47-37)39(50-41(49-38)57-22-42-12-5-13-52(42)19-24(43)17-42)51-20-26-9-10-27(21-51)53(26)40(55)33(45)15-25-6-4-7-34(48-25)56-2/h1,4,6-8,11,14-16,18,24,26-27,54H,5,9-10,12-13,17,19-22H2,2H3/b33-15-/t24-,26-,27+,42+/m1/s1.

What are the key properties of (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-(6-methoxy-2-pyridinyl)prop-2-en-1-one?

(Z)-1-[(1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-(6-methoxy-2-pyridinyl)prop-2-en-1-one has a molecular weight of 779.80 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[(1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-(6-methoxy-2-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 175976395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).