4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol

C30H38FN5O2 — CID 172692249

IUPAC4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol
SMILESOc1ccc2c(c1)C1(CC2)CCc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2C[C@H]3CC[C@@H](C2)N3)C1
InChIInChI=1S/C30H38FN5O2/c31-20-13-30(8-1-11-36(30)15-20)18-38-28-33-26-14-29(9-6-19-2-5-23(37)12-25(19)29)10-7-24(26)27(34-28)35-16-21-3-4-22(17-35)32-21/h2,5,12,20-22,32,37H,1,3-4,6-11,13-18H2/t20-,21-,22+,29?,30+/m1/s1
InChIKeyBVKJZRHBIFAJFU-MRGHRZGZSA-N
MW519.67 g/mol
LogP3.45
Rot. Bonds4

About 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol

4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol (PubChem CID 172692249) has the molecular formula C30H38FN5O2 and a molecular weight of 519.67 g/mol. Its IUPAC name is 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol.

Molecular Properties

Compound Name4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol
PubChem CID172692249
Molecular FormulaC30H38FN5O2
Molecular Weight519.67 g/mol
Exact Mass519.30
IUPAC Name4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol
SMILESOc1ccc2c(c1)C1(CC2)CCc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2C[C@H]3CC[C@@H](C2)N3)C1
InChIInChI=1S/C30H38FN5O2/c31-20-13-30(8-1-11-36(30)15-20)18-38-28-33-26-14-29(9-6-19-2-5-23(37)12-25(19)29)10-7-24(26)27(34-28)35-16-21-3-4-22(17-35)32-21/h2,5,12,20-22,32,37H,1,3-4,6-11,13-18H2/t20-,21-,22+,29?,30+/m1/s1
InChIKeyBVKJZRHBIFAJFU-MRGHRZGZSA-N
XLogP3.45
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol?
The IUPAC name of 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol (CID 172692249) is 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol.
What is the SMILES notation for 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol?
The canonical SMILES for 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol is Oc1ccc2c(c1)C1(CC2)CCc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2C[C@H]3CC[C@@H](C2)N3)C1.
What is the InChIKey of 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol?
The InChIKey is BVKJZRHBIFAJFU-MRGHRZGZSA-N. The full InChI is InChI=1S/C30H38FN5O2/c31-20-13-30(8-1-11-36(30)15-20)18-38-28-33-26-14-29(9-6-19-2-5-23(37)12-25(19)29)10-7-24(26)27(34-28)35-16-21-3-4-22(17-35)32-21/h2,5,12,20-22,32,37H,1,3-4,6-11,13-18H2/t20-,21-,22+,29?,30+/m1/s1.
What are the key properties of 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol?
4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol has a molecular weight of 519.67 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-5-ol is sourced from PubChem (CID 172692249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).