tert-butyl 3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C31H40BrF2N5O4 — CID 169183909

IUPACtert-butyl 3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1([C@H]1CCCO1)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Br)ccc13)C2
InChIInChI=1S/C31H40BrF2N5O4/c1-29(2,3)43-28(40)39-20-9-11-31(39,23-6-4-13-41-23)17-37(16-20)26-21-7-8-22(32)24(34)25(21)35-27(36-26)42-18-30-10-5-12-38(30)15-19(33)14-30/h7-8,19-20,23H,4-6,9-18H2,1-3H3/t19-,20?,23-,30+,31?/m1/s1
InChIKeyMCZYIEFXPMDLFI-OFOMZKPRSA-N
MW664.59 g/mol
LogP5.62
Rot. Bonds5

About tert-butyl 3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169183909) has the molecular formula C31H40BrF2N5O4 and a molecular weight of 664.59 g/mol. Its IUPAC name is tert-butyl 3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID169183909
Molecular FormulaC31H40BrF2N5O4
Molecular Weight664.59 g/mol
Exact Mass663.22
IUPAC Nametert-butyl 3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1([C@H]1CCCO1)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Br)ccc13)C2
InChIInChI=1S/C31H40BrF2N5O4/c1-29(2,3)43-28(40)39-20-9-11-31(39,23-6-4-13-41-23)17-37(16-20)26-21-7-8-22(32)24(34)25(21)35-27(36-26)42-18-30-10-5-12-38(30)15-19(33)14-30/h7-8,19-20,23H,4-6,9-18H2,1-3H3/t19-,20?,23-,30+,31?/m1/s1
InChIKeyMCZYIEFXPMDLFI-OFOMZKPRSA-N
XLogP5.62
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.59
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate 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 tert-butyl 3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169183909) is tert-butyl 3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1([C@H]1CCCO1)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Br)ccc13)C2.
What is the InChIKey of tert-butyl 3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MCZYIEFXPMDLFI-OFOMZKPRSA-N. The full InChI is InChI=1S/C31H40BrF2N5O4/c1-29(2,3)43-28(40)39-20-9-11-31(39,23-6-4-13-41-23)17-37(16-20)26-21-7-8-22(32)24(34)25(21)35-27(36-26)42-18-30-10-5-12-38(30)15-19(33)14-30/h7-8,19-20,23H,4-6,9-18H2,1-3H3/t19-,20?,23-,30+,31?/m1/s1.
What are the key properties of tert-butyl 3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 664.59 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-[(2R)-oxolan-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169183909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).