tert-butyl 3-[7-chloro-8',8'-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethoxy)spiro[1,2-dihydroindene-3,7'-5,6-dihydroquinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C37H47ClF3N5O5 — CID 176790514

About tert-butyl 3-[7-chloro-8',8'-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethoxy)spiro[1,2-dihydroindene-3,7'-5,6-dihydroquinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-chloro-8',8'-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethoxy)spiro[1,2-dihydroindene-3,7'-5,6-dihydroquinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176790514) has the molecular formula C37H47ClF3N5O5 and a molecular weight of 734.26 g/mol. Its IUPAC name is tert-butyl 3-[7-chloro-8',8'-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethoxy)spiro[1,2-dihydroindene-3,7'-5,6-dihydroquinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-chloro-8',8'-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethoxy)spiro[1,2-dihydroindene-3,7'-5,6-dihydroquinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 176790514
• Molecular Formula: C37H47ClF3N5O5
• Molecular Weight: 734.26 g/mol
• Exact Mass: 733.32
• IUPAC Name: tert-butyl 3-[7-chloro-8',8'-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethoxy)spiro[1,2-dihydroindene-3,7'-5,6-dihydroquinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc(Cl)c2c(c1)C1(CC2)CCc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2C1(F)F
• InChI: InChI=1S/C37H47ClF3N5O5/c1-34(2,3)51-33(47)46-23-6-7-24(46)19-44(18-23)31-27-9-12-36(11-8-26-28(36)14-25(15-29(26)38)50-21-48-4)37(40,41)30(27)42-32(43-31)49-20-35-10-5-13-45(35)17-22(39)16-35/h14-15,22-24H,5-13,16-21H2,1-4H3/t22-,23?,24?,35+,36?/m1/s1
• InChIKey: PQMDNGCHZMXABL-QYLMTVTCSA-N
• XLogP: 6.58
• TPSA: 89.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.26
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[7-chloro-8',8'-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethoxy)spiro[1,2-dihydroindene-3,7'-5,6-dihydroquinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-chloro-8',8'-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethoxy)spiro[1,2-dihydroindene-3,7'-5,6-dihydroquinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 176790514) is tert-butyl 3-[7-chloro-8',8'-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethoxy)spiro[1,2-dihydroindene-3,7'-5,6-dihydroquinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for tert-butyl 3-[7-chloro-8',8'-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethoxy)spiro[1,2-dihydroindene-3,7'-5,6-dihydroquinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(Cl)c2c(c1)C1(CC2)CCc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2C1(F)F.

What is the InChIKey of tert-butyl 3-[7-chloro-8',8'-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethoxy)spiro[1,2-dihydroindene-3,7'-5,6-dihydroquinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is PQMDNGCHZMXABL-QYLMTVTCSA-N. The full InChI is InChI=1S/C37H47ClF3N5O5/c1-34(2,3)51-33(47)46-23-6-7-24(46)19-44(18-23)31-27-9-12-36(11-8-26-28(36)14-25(15-29(26)38)50-21-48-4)37(40,41)30(27)42-32(43-31)49-20-35-10-5-13-45(35)17-22(39)16-35/h14-15,22-24H,5-13,16-21H2,1-4H3/t22-,23?,24?,35+,36?/m1/s1.

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

tert-butyl 3-[7-chloro-8',8'-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethoxy)spiro[1,2-dihydroindene-3,7'-5,6-dihydroquinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 734.26 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-chloro-8',8'-difluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methoxymethoxy)spiro[1,2-dihydroindene-3,7'-5,6-dihydroquinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176790514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).