(3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol

C28H32ClFN4O2 — CID 118617808

IUPAC(3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
SMILESCOc1ccccc1C1CCN(c2nc(C3(F)CCC3)nc3c(Cl)cc(N4CC[C@@H](O)C4)cc23)CC1
InChIInChI=1S/C28H32ClFN4O2/c1-36-24-6-3-2-5-21(24)18-7-12-33(13-8-18)26-22-15-19(34-14-9-20(35)17-34)16-23(29)25(22)31-27(32-26)28(30)10-4-11-28/h2-3,5-6,15-16,18,20,35H,4,7-14,17H2,1H3/t20-/m1/s1
InChIKeyZIZNYROAMFIPDX-HXUWFJFHSA-N
MW511.04 g/mol
LogP5.60
Rot. Bonds5

About (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol

(3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol (PubChem CID 118617808) has the molecular formula C28H32ClFN4O2 and a molecular weight of 511.04 g/mol. Its IUPAC name is (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
PubChem CID118617808
Molecular FormulaC28H32ClFN4O2
Molecular Weight511.04 g/mol
Exact Mass510.22
IUPAC Name(3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
SMILESCOc1ccccc1C1CCN(c2nc(C3(F)CCC3)nc3c(Cl)cc(N4CC[C@@H](O)C4)cc23)CC1
InChIInChI=1S/C28H32ClFN4O2/c1-36-24-6-3-2-5-21(24)18-7-12-33(13-8-18)26-22-15-19(34-14-9-20(35)17-34)16-23(29)25(22)31-27(32-26)28(30)10-4-11-28/h2-3,5-6,15-16,18,20,35H,4,7-14,17H2,1H3/t20-/m1/s1
InChIKeyZIZNYROAMFIPDX-HXUWFJFHSA-N
XLogP5.60
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.04
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol 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 (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol (CID 118617808) is (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol is COc1ccccc1C1CCN(c2nc(C3(F)CCC3)nc3c(Cl)cc(N4CC[C@@H](O)C4)cc23)CC1.
What is the InChIKey of (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
The InChIKey is ZIZNYROAMFIPDX-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H32ClFN4O2/c1-36-24-6-3-2-5-21(24)18-7-12-33(13-8-18)26-22-15-19(34-14-9-20(35)17-34)16-23(29)25(22)31-27(32-26)28(30)10-4-11-28/h2-3,5-6,15-16,18,20,35H,4,7-14,17H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
(3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol has a molecular weight of 511.04 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 118617808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).