(3aS,9aS,9bS)-2-(6,7-difluoroquinazolin-4-yl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine

C18H20F2N4 — CID 129425843

IUPAC(3aS,9aS,9bS)-2-(6,7-difluoroquinazolin-4-yl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine
SMILESFc1cc2ncnc(N3C[C@@H]4CN5CCCC[C@H]5[C@@H]4C3)c2cc1F
InChIInChI=1S/C18H20F2N4/c19-14-5-12-16(6-15(14)20)21-10-22-18(12)24-8-11-7-23-4-2-1-3-17(23)13(11)9-24/h5-6,10-11,13,17H,1-4,7-9H2/t11-,13+,17-/m0/s1
InChIKeyZEEMXXMUYPRTBB-PPHDSNJXSA-N
MW330.38 g/mol
LogP2.83
Rot. Bonds1

About (3aS,9aS,9bS)-2-(6,7-difluoroquinazolin-4-yl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine

(3aS,9aS,9bS)-2-(6,7-difluoroquinazolin-4-yl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine (PubChem CID 129425843) has the molecular formula C18H20F2N4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (3aS,9aS,9bS)-2-(6,7-difluoroquinazolin-4-yl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine.

Molecular Properties

Compound Name(3aS,9aS,9bS)-2-(6,7-difluoroquinazolin-4-yl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine
PubChem CID129425843
Molecular FormulaC18H20F2N4
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name(3aS,9aS,9bS)-2-(6,7-difluoroquinazolin-4-yl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine
SMILESFc1cc2ncnc(N3C[C@@H]4CN5CCCC[C@H]5[C@@H]4C3)c2cc1F
InChIInChI=1S/C18H20F2N4/c19-14-5-12-16(6-15(14)20)21-10-22-18(12)24-8-11-7-23-4-2-1-3-17(23)13(11)9-24/h5-6,10-11,13,17H,1-4,7-9H2/t11-,13+,17-/m0/s1
InChIKeyZEEMXXMUYPRTBB-PPHDSNJXSA-N
XLogP2.83
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,9aS,9bS)-2-(6,7-difluoroquinazolin-4-yl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine 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 (3aS,9aS,9bS)-2-(6,7-difluoroquinazolin-4-yl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine?
The IUPAC name of (3aS,9aS,9bS)-2-(6,7-difluoroquinazolin-4-yl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine (CID 129425843) is (3aS,9aS,9bS)-2-(6,7-difluoroquinazolin-4-yl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine.
What is the SMILES notation for (3aS,9aS,9bS)-2-(6,7-difluoroquinazolin-4-yl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine?
The canonical SMILES for (3aS,9aS,9bS)-2-(6,7-difluoroquinazolin-4-yl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine is Fc1cc2ncnc(N3C[C@@H]4CN5CCCC[C@H]5[C@@H]4C3)c2cc1F.
What is the InChIKey of (3aS,9aS,9bS)-2-(6,7-difluoroquinazolin-4-yl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine?
The InChIKey is ZEEMXXMUYPRTBB-PPHDSNJXSA-N. The full InChI is InChI=1S/C18H20F2N4/c19-14-5-12-16(6-15(14)20)21-10-22-18(12)24-8-11-7-23-4-2-1-3-17(23)13(11)9-24/h5-6,10-11,13,17H,1-4,7-9H2/t11-,13+,17-/m0/s1.
What are the key properties of (3aS,9aS,9bS)-2-(6,7-difluoroquinazolin-4-yl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine?
(3aS,9aS,9bS)-2-(6,7-difluoroquinazolin-4-yl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine has a molecular weight of 330.38 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS,9bS)-2-(6,7-difluoroquinazolin-4-yl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine is sourced from PubChem (CID 129425843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).