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]-7-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]

C31H40FN5O — CID 172815459

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]-7-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]
SMILESCc1cccc2c1CCC21CCc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2C[C@H]3CC[C@@H](C2)N3)C1
InChIInChI=1S/C31H40FN5O/c1-20-4-2-5-26-24(20)8-11-30(26)12-9-25-27(15-30)34-29(35-28(25)36-17-22-6-7-23(18-36)33-22)38-19-31-10-3-13-37(31)16-21(32)14-31/h2,4-5,21-23,33H,3,6-19H2,1H3/t21-,22-,23+,30?,31+/m1/s1
InChIKeySTBRSXFZUAGNPU-NBIHGRMQSA-N
MW517.69 g/mol
LogP4.05
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]-7-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]

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]-7-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] (PubChem CID 172815459) has the molecular formula C31H40FN5O and a molecular weight of 517.69 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]-7-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline].

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]-7-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]
PubChem CID172815459
Molecular FormulaC31H40FN5O
Molecular Weight517.69 g/mol
Exact Mass517.32
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]-7-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]
SMILESCc1cccc2c1CCC21CCc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2C[C@H]3CC[C@@H](C2)N3)C1
InChIInChI=1S/C31H40FN5O/c1-20-4-2-5-26-24(20)8-11-30(26)12-9-25-27(15-30)34-29(35-28(25)36-17-22-6-7-23(18-36)33-22)38-19-31-10-3-13-37(31)16-21(32)14-31/h2,4-5,21-23,33H,3,6-19H2,1H3/t21-,22-,23+,30?,31+/m1/s1
InChIKeySTBRSXFZUAGNPU-NBIHGRMQSA-N
XLogP4.05
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-7-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] 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]-7-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]?
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]-7-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] (CID 172815459) 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]-7-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline].
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]-7-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]?
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]-7-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] is Cc1cccc2c1CCC21CCc2c(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]-7-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]?
The InChIKey is STBRSXFZUAGNPU-NBIHGRMQSA-N. The full InChI is InChI=1S/C31H40FN5O/c1-20-4-2-5-26-24(20)8-11-30(26)12-9-25-27(15-30)34-29(35-28(25)36-17-22-6-7-23(18-36)33-22)38-19-31-10-3-13-37(31)16-21(32)14-31/h2,4-5,21-23,33H,3,6-19H2,1H3/t21-,22-,23+,30?,31+/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]-7-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]?
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]-7-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] has a molecular weight of 517.69 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-7-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] is sourced from PubChem (CID 172815459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).