tert-butyl (1S,6R)-3-[6-chloro-7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

C41H48ClF2N5O3 — CID 174349059

About tert-butyl (1S,6R)-3-[6-chloro-7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

tert-butyl (1S,6R)-3-[6-chloro-7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (PubChem CID 174349059) has the molecular formula C41H48ClF2N5O3 and a molecular weight of 732.32 g/mol. Its IUPAC name is tert-butyl (1S,6R)-3-[6-chloro-7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,6R)-3-[6-chloro-7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
• PubChem CID: 174349059
• Molecular Formula: C41H48ClF2N5O3
• Molecular Weight: 732.32 g/mol
• Exact Mass: 731.34
• IUPAC Name: tert-butyl (1S,6R)-3-[6-chloro-7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
• SMILES: CCc1cccc2cc(C)cc(-c3c(Cl)cc4c(N5CC[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C41H48ClF2N5O3/c1-6-25-9-7-10-26-17-24(2)18-30(33(25)26)34-32(42)19-31-36(35(34)44)45-38(51-23-41-14-8-15-48(41)21-27(43)20-41)46-37(31)47-16-13-28-11-12-29(22-47)49(28)39(50)52-40(3,4)5/h7,9-10,17-19,27-29H,6,8,11-16,20-23H2,1-5H3/t27-,28-,29+,41+/m1/s1
• InChIKey: VSGQOVQAWQXPIX-BINWPQADSA-N
• XLogP: 9.05
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.32
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-3-[6-chloro-7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?

The IUPAC name of tert-butyl (1S,6R)-3-[6-chloro-7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (CID 174349059) is tert-butyl (1S,6R)-3-[6-chloro-7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.

What is the SMILES notation for tert-butyl (1S,6R)-3-[6-chloro-7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?

The canonical SMILES for tert-butyl (1S,6R)-3-[6-chloro-7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is CCc1cccc2cc(C)cc(-c3c(Cl)cc4c(N5CC[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of tert-butyl (1S,6R)-3-[6-chloro-7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?

The InChIKey is VSGQOVQAWQXPIX-BINWPQADSA-N. The full InChI is InChI=1S/C41H48ClF2N5O3/c1-6-25-9-7-10-26-17-24(2)18-30(33(25)26)34-32(42)19-31-36(35(34)44)45-38(51-23-41-14-8-15-48(41)21-27(43)20-41)46-37(31)47-16-13-28-11-12-29(22-47)49(28)39(50)52-40(3,4)5/h7,9-10,17-19,27-29H,6,8,11-16,20-23H2,1-5H3/t27-,28-,29+,41+/m1/s1.

What are the key properties of tert-butyl (1S,6R)-3-[6-chloro-7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?

tert-butyl (1S,6R)-3-[6-chloro-7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate has a molecular weight of 732.32 g/mol, XLogP of 9.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,6R)-3-[6-chloro-7-(8-ethyl-3-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is sourced from PubChem (CID 174349059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).