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

C34H35F3N6O2 — CID 167294075

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

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 167294075) has the molecular formula C34H35F3N6O2 and a molecular weight of 616.69 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 167294075
• Molecular Formula: C34H35F3N6O2
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.28
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one
• SMILES: C=C(C)c1c(F)ccc2cccc(-c3[nH]c(=O)c4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H35F3N6O2/c1-18(2)25-24(36)10-7-19-5-3-6-23(26(19)25)29-28(37)30-27(32(44)39-29)31(42-15-21-8-9-22(16-42)38-21)41-33(40-30)45-17-34-11-4-12-43(34)14-20(35)13-34/h3,5-7,10,20-22,38H,1,4,8-9,11-17H2,2H3,(H,39,44)/t20-,21?,22?,34+/m1/s1
• InChIKey: VDQGQGCEPYUKLW-OHAKLNMTSA-N
• XLogP: 5.35
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one (CID 167294075) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one.

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

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one is C=C(C)c1c(F)ccc2cccc(-c3[nH]c(=O)c4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

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

The InChIKey is VDQGQGCEPYUKLW-OHAKLNMTSA-N. The full InChI is InChI=1S/C34H35F3N6O2/c1-18(2)25-24(36)10-7-19-5-3-6-23(26(19)25)29-28(37)30-27(32(44)39-29)31(42-15-21-8-9-22(16-42)38-21)41-33(40-30)45-17-34-11-4-12-43(34)14-20(35)13-34/h3,5-7,10,20-22,38H,1,4,8-9,11-17H2,2H3,(H,39,44)/t20-,21?,22?,34+/m1/s1.

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

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 616.69 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 167294075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).