(3aR,9aS)-2-benzyl-8-fluoro-3,3a,9,9a-tetrahydro-1H-chromeno[2,3-c]pyrrole

C18H18FNO — CID 22839558

IUPAC(3aR,9aS)-2-benzyl-8-fluoro-3,3a,9,9a-tetrahydro-1H-chromeno[2,3-c]pyrrole
SMILESFc1cccc2c1C[C@H]1CN(Cc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C18H18FNO/c19-16-7-4-8-17-15(16)9-14-11-20(12-18(14)21-17)10-13-5-2-1-3-6-13/h1-8,14,18H,9-12H2/t14-,18-/m0/s1
InChIKeyFAONVNNNRQWKJM-KSSFIOAISA-N
MW283.35 g/mol
LogP3.26
Rot. Bonds2

About (3aR,9aS)-2-benzyl-8-fluoro-3,3a,9,9a-tetrahydro-1H-chromeno[2,3-c]pyrrole

(3aR,9aS)-2-benzyl-8-fluoro-3,3a,9,9a-tetrahydro-1H-chromeno[2,3-c]pyrrole (PubChem CID 22839558) has the molecular formula C18H18FNO and a molecular weight of 283.35 g/mol. Its IUPAC name is (3aR,9aS)-2-benzyl-8-fluoro-3,3a,9,9a-tetrahydro-1H-chromeno[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aR,9aS)-2-benzyl-8-fluoro-3,3a,9,9a-tetrahydro-1H-chromeno[2,3-c]pyrrole
PubChem CID22839558
Molecular FormulaC18H18FNO
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name(3aR,9aS)-2-benzyl-8-fluoro-3,3a,9,9a-tetrahydro-1H-chromeno[2,3-c]pyrrole
SMILESFc1cccc2c1C[C@H]1CN(Cc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C18H18FNO/c19-16-7-4-8-17-15(16)9-14-11-20(12-18(14)21-17)10-13-5-2-1-3-6-13/h1-8,14,18H,9-12H2/t14-,18-/m0/s1
InChIKeyFAONVNNNRQWKJM-KSSFIOAISA-N
XLogP3.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,9aS)-2-benzyl-8-fluoro-3,3a,9,9a-tetrahydro-1H-chromeno[2,3-c]pyrrole 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 (3aR,9aS)-2-benzyl-8-fluoro-3,3a,9,9a-tetrahydro-1H-chromeno[2,3-c]pyrrole?
The IUPAC name of (3aR,9aS)-2-benzyl-8-fluoro-3,3a,9,9a-tetrahydro-1H-chromeno[2,3-c]pyrrole (CID 22839558) is (3aR,9aS)-2-benzyl-8-fluoro-3,3a,9,9a-tetrahydro-1H-chromeno[2,3-c]pyrrole.
What is the SMILES notation for (3aR,9aS)-2-benzyl-8-fluoro-3,3a,9,9a-tetrahydro-1H-chromeno[2,3-c]pyrrole?
The canonical SMILES for (3aR,9aS)-2-benzyl-8-fluoro-3,3a,9,9a-tetrahydro-1H-chromeno[2,3-c]pyrrole is Fc1cccc2c1C[C@H]1CN(Cc3ccccc3)C[C@@H]1O2.
What is the InChIKey of (3aR,9aS)-2-benzyl-8-fluoro-3,3a,9,9a-tetrahydro-1H-chromeno[2,3-c]pyrrole?
The InChIKey is FAONVNNNRQWKJM-KSSFIOAISA-N. The full InChI is InChI=1S/C18H18FNO/c19-16-7-4-8-17-15(16)9-14-11-20(12-18(14)21-17)10-13-5-2-1-3-6-13/h1-8,14,18H,9-12H2/t14-,18-/m0/s1.
What are the key properties of (3aR,9aS)-2-benzyl-8-fluoro-3,3a,9,9a-tetrahydro-1H-chromeno[2,3-c]pyrrole?
(3aR,9aS)-2-benzyl-8-fluoro-3,3a,9,9a-tetrahydro-1H-chromeno[2,3-c]pyrrole has a molecular weight of 283.35 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aS)-2-benzyl-8-fluoro-3,3a,9,9a-tetrahydro-1H-chromeno[2,3-c]pyrrole is sourced from PubChem (CID 22839558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).