1-(3-methylbutanoyloxy)ethyl 2-[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]diazepane-1-carboxylate

C40H43F3N6O6 — CID 176727731

About 1-(3-methylbutanoyloxy)ethyl 2-[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]diazepane-1-carboxylate

1-(3-methylbutanoyloxy)ethyl 2-[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]diazepane-1-carboxylate (PubChem CID 176727731) has the molecular formula C40H43F3N6O6 and a molecular weight of 760.81 g/mol. Its IUPAC name is 1-(3-methylbutanoyloxy)ethyl 2-[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]diazepane-1-carboxylate.

Molecular Properties

• Compound Name: 1-(3-methylbutanoyloxy)ethyl 2-[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]diazepane-1-carboxylate
• PubChem CID: 176727731
• Molecular Formula: C40H43F3N6O6
• Molecular Weight: 760.81 g/mol
• Exact Mass: 760.32
• IUPAC Name: 1-(3-methylbutanoyloxy)ethyl 2-[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]diazepane-1-carboxylate
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCCCN5C(=O)OC(C)OC(=O)CC(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C40H43F3N6O6/c1-5-28-31(42)11-10-25-17-27(50)18-29(33(25)28)35-34(43)36-30(20-44-35)37(46-38(45-36)53-22-40-12-9-13-47(40)21-26(41)19-40)48-14-7-6-8-15-49(48)39(52)55-24(4)54-32(51)16-23(2)3/h1,10-11,17-18,20,23-24,26,50H,6-9,12-16,19,21-22H2,2-4H3/t24?,26-,40+/m1/s1
• InChIKey: HBNSQRMAJCJLKI-BUFXWLOTSA-N
• XLogP: 7.04
• TPSA: 130.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.81
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutanoyloxy)ethyl 2-[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]diazepane-1-carboxylate?

The IUPAC name of 1-(3-methylbutanoyloxy)ethyl 2-[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]diazepane-1-carboxylate (CID 176727731) is 1-(3-methylbutanoyloxy)ethyl 2-[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]diazepane-1-carboxylate.

What is the SMILES notation for 1-(3-methylbutanoyloxy)ethyl 2-[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]diazepane-1-carboxylate?

The canonical SMILES for 1-(3-methylbutanoyloxy)ethyl 2-[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]diazepane-1-carboxylate is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCCCN5C(=O)OC(C)OC(=O)CC(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 1-(3-methylbutanoyloxy)ethyl 2-[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]diazepane-1-carboxylate?

The InChIKey is HBNSQRMAJCJLKI-BUFXWLOTSA-N. The full InChI is InChI=1S/C40H43F3N6O6/c1-5-28-31(42)11-10-25-17-27(50)18-29(33(25)28)35-34(43)36-30(20-44-35)37(46-38(45-36)53-22-40-12-9-13-47(40)21-26(41)19-40)48-14-7-6-8-15-49(48)39(52)55-24(4)54-32(51)16-23(2)3/h1,10-11,17-18,20,23-24,26,50H,6-9,12-16,19,21-22H2,2-4H3/t24?,26-,40+/m1/s1.

What are the key properties of 1-(3-methylbutanoyloxy)ethyl 2-[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]diazepane-1-carboxylate?

1-(3-methylbutanoyloxy)ethyl 2-[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]diazepane-1-carboxylate has a molecular weight of 760.81 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylbutanoyloxy)ethyl 2-[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]diazepane-1-carboxylate is sourced from PubChem (CID 176727731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).