(4aS,9aR)-7-(dimethylamino)-1,2,3,4,4a,9a-hexahydrofluoren-9-one

C15H19NO — CID 11770250

IUPAC(4aS,9aR)-7-(dimethylamino)-1,2,3,4,4a,9a-hexahydrofluoren-9-one
SMILESCN(C)c1ccc2c(c1)C(=O)[C@@H]1CCCC[C@H]21
InChIInChI=1S/C15H19NO/c1-16(2)10-7-8-12-11-5-3-4-6-13(11)15(17)14(12)9-10/h7-9,11,13H,3-6H2,1-2H3/t11-,13-/m1/s1
InChIKeyVNFWDYZDCHVSSF-DGCLKSJQSA-N
MW229.32 g/mol
LogP3.22
Rot. Bonds1

About (4aS,9aR)-7-(dimethylamino)-1,2,3,4,4a,9a-hexahydrofluoren-9-one

(4aS,9aR)-7-(dimethylamino)-1,2,3,4,4a,9a-hexahydrofluoren-9-one (PubChem CID 11770250) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is (4aS,9aR)-7-(dimethylamino)-1,2,3,4,4a,9a-hexahydrofluoren-9-one.

Molecular Properties

Compound Name(4aS,9aR)-7-(dimethylamino)-1,2,3,4,4a,9a-hexahydrofluoren-9-one
PubChem CID11770250
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name(4aS,9aR)-7-(dimethylamino)-1,2,3,4,4a,9a-hexahydrofluoren-9-one
SMILESCN(C)c1ccc2c(c1)C(=O)[C@@H]1CCCC[C@H]21
InChIInChI=1S/C15H19NO/c1-16(2)10-7-8-12-11-5-3-4-6-13(11)15(17)14(12)9-10/h7-9,11,13H,3-6H2,1-2H3/t11-,13-/m1/s1
InChIKeyVNFWDYZDCHVSSF-DGCLKSJQSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-(dimethylamino)-1,2,3,4,4a,9a-hexahydrofluoren-9-one?
The IUPAC name of (4aS,9aR)-7-(dimethylamino)-1,2,3,4,4a,9a-hexahydrofluoren-9-one (CID 11770250) is (4aS,9aR)-7-(dimethylamino)-1,2,3,4,4a,9a-hexahydrofluoren-9-one.
What is the SMILES notation for (4aS,9aR)-7-(dimethylamino)-1,2,3,4,4a,9a-hexahydrofluoren-9-one?
The canonical SMILES for (4aS,9aR)-7-(dimethylamino)-1,2,3,4,4a,9a-hexahydrofluoren-9-one is CN(C)c1ccc2c(c1)C(=O)[C@@H]1CCCC[C@H]21.
What is the InChIKey of (4aS,9aR)-7-(dimethylamino)-1,2,3,4,4a,9a-hexahydrofluoren-9-one?
The InChIKey is VNFWDYZDCHVSSF-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H19NO/c1-16(2)10-7-8-12-11-5-3-4-6-13(11)15(17)14(12)9-10/h7-9,11,13H,3-6H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of (4aS,9aR)-7-(dimethylamino)-1,2,3,4,4a,9a-hexahydrofluoren-9-one?
(4aS,9aR)-7-(dimethylamino)-1,2,3,4,4a,9a-hexahydrofluoren-9-one has a molecular weight of 229.32 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7-(dimethylamino)-1,2,3,4,4a,9a-hexahydrofluoren-9-one is sourced from PubChem (CID 11770250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).