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[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline]

C33H38FN5O — CID 172714509

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[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline]
SMILESF[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4C[C@H]5CC[C@@H](C4)N5)n2)CCC2(C3)Cc3cccc4cccc2c34)C1
InChIInChI=1S/C33H38FN5O/c34-23-15-33(11-3-13-39(33)17-23)20-40-31-36-28-16-32(14-22-6-1-4-21-5-2-7-27(32)29(21)22)12-10-26(28)30(37-31)38-18-24-8-9-25(19-38)35-24/h1-2,4-7,23-25,35H,3,8-20H2/t23-,24-,25+,32?,33+/m1/s1
InChIKeyFRKULRLMZYQORV-WVWZCMJESA-N
MW539.70 g/mol
LogP4.51
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[1H-acenaphthylene-2,7'-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]spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline] (PubChem CID 172714509) has the molecular formula C33H38FN5O and a molecular weight of 539.70 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[1H-acenaphthylene-2,7'-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]spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline]
PubChem CID172714509
Molecular FormulaC33H38FN5O
Molecular Weight539.70 g/mol
Exact Mass539.31
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[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline]
SMILESF[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4C[C@H]5CC[C@@H](C4)N5)n2)CCC2(C3)Cc3cccc4cccc2c34)C1
InChIInChI=1S/C33H38FN5O/c34-23-15-33(11-3-13-39(33)17-23)20-40-31-36-28-16-32(14-22-6-1-4-21-5-2-7-27(32)29(21)22)12-10-26(28)30(37-31)38-18-24-8-9-25(19-38)35-24/h1-2,4-7,23-25,35H,3,8-20H2/t23-,24-,25+,32?,33+/m1/s1
InChIKeyFRKULRLMZYQORV-WVWZCMJESA-N
XLogP4.51
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 54.51
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]spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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[1H-acenaphthylene-2,7'-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]spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline] (CID 172714509) 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[1H-acenaphthylene-2,7'-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]spiro[1H-acenaphthylene-2,7'-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]spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline] is F[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4C[C@H]5CC[C@@H](C4)N5)n2)CCC2(C3)Cc3cccc4cccc2c34)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[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline]?
The InChIKey is FRKULRLMZYQORV-WVWZCMJESA-N. The full InChI is InChI=1S/C33H38FN5O/c34-23-15-33(11-3-13-39(33)17-23)20-40-31-36-28-16-32(14-22-6-1-4-21-5-2-7-27(32)29(21)22)12-10-26(28)30(37-31)38-18-24-8-9-25(19-38)35-24/h1-2,4-7,23-25,35H,3,8-20H2/t23-,24-,25+,32?,33+/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[1H-acenaphthylene-2,7'-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]spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline] has a molecular weight of 539.70 g/mol, XLogP of 4.51, 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]spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline] is sourced from PubChem (CID 172714509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).