(3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

C20H19NO2 — CID 101164096

IUPAC(3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESO=C1O[C@@H]2CCCC[C@@H]2N1c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C20H19NO2/c22-20-21(18-7-3-4-8-19(18)23-20)15-9-10-17-14(12-15)11-13-5-1-2-6-16(13)17/h1-2,5-6,9-10,12,18-19H,3-4,7-8,11H2/t18-,19+/m0/s1
InChIKeyZFFSTHFOSIQWCV-RBUKOAKNSA-N
MW305.38 g/mol
LogP4.53
Rot. Bonds1

About (3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

(3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 101164096) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID101164096
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name(3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESO=C1O[C@@H]2CCCC[C@@H]2N1c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C20H19NO2/c22-20-21(18-7-3-4-8-19(18)23-20)15-9-10-17-14(12-15)11-13-5-1-2-6-16(13)17/h1-2,5-6,9-10,12,18-19H,3-4,7-8,11H2/t18-,19+/m0/s1
InChIKeyZFFSTHFOSIQWCV-RBUKOAKNSA-N
XLogP4.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one 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,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 101164096) is (3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is O=C1O[C@@H]2CCCC[C@@H]2N1c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of (3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is ZFFSTHFOSIQWCV-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H19NO2/c22-20-21(18-7-3-4-8-19(18)23-20)15-9-10-17-14(12-15)11-13-5-1-2-6-16(13)17/h1-2,5-6,9-10,12,18-19H,3-4,7-8,11H2/t18-,19+/m0/s1.
What are the key properties of (3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
(3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 305.38 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 101164096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).