(3R,4S)-4-[(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]octane-8-carbonyl]-3-propan-2-yloxetan-2-one

C40H39F3N6O5 — CID 176640178

About (3R,4S)-4-[(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]octane-8-carbonyl]-3-propan-2-yloxetan-2-one

(3R,4S)-4-[(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]octane-8-carbonyl]-3-propan-2-yloxetan-2-one (PubChem CID 176640178) has the molecular formula C40H39F3N6O5 and a molecular weight of 740.78 g/mol. Its IUPAC name is (3R,4S)-4-[(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]octane-8-carbonyl]-3-propan-2-yloxetan-2-one.

Molecular Properties

• Compound Name: (3R,4S)-4-[(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]octane-8-carbonyl]-3-propan-2-yloxetan-2-one
• PubChem CID: 176640178
• Molecular Formula: C40H39F3N6O5
• Molecular Weight: 740.78 g/mol
• Exact Mass: 740.29
• IUPAC Name: (3R,4S)-4-[(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]octane-8-carbonyl]-3-propan-2-yloxetan-2-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)[C@H]5OC(=O)[C@@H]5C(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C40H39F3N6O5/c1-4-26-29(42)9-6-21-12-25(50)13-27(31(21)26)33-32(43)34-28(15-44-33)36(46-39(45-34)53-19-40-10-5-11-48(40)16-22(41)14-40)47-17-23-7-8-24(18-47)49(23)37(51)35-30(20(2)3)38(52)54-35/h1,6,9,12-13,15,20,22-24,30,35,50H,5,7-8,10-11,14,16-19H2,2-3H3/t22-,23-,24+,30-,35+,40+/m1/s1
• InChIKey: IVWPEJLPRNHMPH-UNEOAYBPSA-N
• XLogP: 5.14
• TPSA: 121.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.78
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(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]octane-8-carbonyl]-3-propan-2-yloxetan-2-one?

The IUPAC name of (3R,4S)-4-[(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]octane-8-carbonyl]-3-propan-2-yloxetan-2-one (CID 176640178) is (3R,4S)-4-[(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]octane-8-carbonyl]-3-propan-2-yloxetan-2-one.

What is the SMILES notation for (3R,4S)-4-[(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]octane-8-carbonyl]-3-propan-2-yloxetan-2-one?

The canonical SMILES for (3R,4S)-4-[(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]octane-8-carbonyl]-3-propan-2-yloxetan-2-one is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)[C@H]5OC(=O)[C@@H]5C(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of (3R,4S)-4-[(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]octane-8-carbonyl]-3-propan-2-yloxetan-2-one?

The InChIKey is IVWPEJLPRNHMPH-UNEOAYBPSA-N. The full InChI is InChI=1S/C40H39F3N6O5/c1-4-26-29(42)9-6-21-12-25(50)13-27(31(21)26)33-32(43)34-28(15-44-33)36(46-39(45-34)53-19-40-10-5-11-48(40)16-22(41)14-40)47-17-23-7-8-24(18-47)49(23)37(51)35-30(20(2)3)38(52)54-35/h1,6,9,12-13,15,20,22-24,30,35,50H,5,7-8,10-11,14,16-19H2,2-3H3/t22-,23-,24+,30-,35+,40+/m1/s1.

What are the key properties of (3R,4S)-4-[(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]octane-8-carbonyl]-3-propan-2-yloxetan-2-one?

(3R,4S)-4-[(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]octane-8-carbonyl]-3-propan-2-yloxetan-2-one has a molecular weight of 740.78 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-[(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]octane-8-carbonyl]-3-propan-2-yloxetan-2-one is sourced from PubChem (CID 176640178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).