tert-butyl 3-[4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(methoxymethoxy)-3-oxospiro[2H-indene-1,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C37H47ClFN5O6 — CID 176790609

About tert-butyl 3-[4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(methoxymethoxy)-3-oxospiro[2H-indene-1,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(methoxymethoxy)-3-oxospiro[2H-indene-1,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176790609) has the molecular formula C37H47ClFN5O6 and a molecular weight of 712.26 g/mol. Its IUPAC name is tert-butyl 3-[4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(methoxymethoxy)-3-oxospiro[2H-indene-1,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(methoxymethoxy)-3-oxospiro[2H-indene-1,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 176790609
• Molecular Formula: C37H47ClFN5O6
• Molecular Weight: 712.26 g/mol
• Exact Mass: 711.32
• IUPAC Name: tert-butyl 3-[4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(methoxymethoxy)-3-oxospiro[2H-indene-1,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc(Cl)c2c(c1)C1(CCc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3N3CC4CCC(C3)N4C(=O)OC(C)(C)C)C1)CC2=O
• InChI: InChI=1S/C37H47ClFN5O6/c1-35(2,3)50-34(46)44-23-6-7-24(44)19-42(18-23)32-26-8-10-36(16-30(45)31-27(36)12-25(13-28(31)38)49-21-47-4)15-29(26)40-33(41-32)48-20-37-9-5-11-43(37)17-22(39)14-37/h12-13,22-24H,5-11,14-21H2,1-4H3/t22-,23?,24?,36?,37+/m1/s1
• InChIKey: ROIQUWZFNAWTNA-LMVNIBNDSA-N
• XLogP: 5.67
• TPSA: 106.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.26
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(methoxymethoxy)-3-oxospiro[2H-indene-1,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(methoxymethoxy)-3-oxospiro[2H-indene-1,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 176790609) is tert-butyl 3-[4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(methoxymethoxy)-3-oxospiro[2H-indene-1,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(methoxymethoxy)-3-oxospiro[2H-indene-1,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(methoxymethoxy)-3-oxospiro[2H-indene-1,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(Cl)c2c(c1)C1(CCc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3N3CC4CCC(C3)N4C(=O)OC(C)(C)C)C1)CC2=O.

What is the InChIKey of tert-butyl 3-[4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(methoxymethoxy)-3-oxospiro[2H-indene-1,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ROIQUWZFNAWTNA-LMVNIBNDSA-N. The full InChI is InChI=1S/C37H47ClFN5O6/c1-35(2,3)50-34(46)44-23-6-7-24(44)19-42(18-23)32-26-8-10-36(16-30(45)31-27(36)12-25(13-28(31)38)49-21-47-4)15-29(26)40-33(41-32)48-20-37-9-5-11-43(37)17-22(39)14-37/h12-13,22-24H,5-11,14-21H2,1-4H3/t22-,23?,24?,36?,37+/m1/s1.

What are the key properties of tert-butyl 3-[4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(methoxymethoxy)-3-oxospiro[2H-indene-1,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(methoxymethoxy)-3-oxospiro[2H-indene-1,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 712.26 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(methoxymethoxy)-3-oxospiro[2H-indene-1,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176790609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).