(4R,6aR,11aS)-4-(fluoromethyl)-7,7,11a-trimethyl-4,4a,5,6,6a,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one

C19H24FNO2 — CID 58802201

IUPAC(4R,6aR,11aS)-4-(fluoromethyl)-7,7,11a-trimethyl-4,4a,5,6,6a,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one
SMILESCC1(C)c2oncc2C[C@]2(C)C3=CC(=O)C[C@@H](CF)C3CC[C@@H]12
InChIInChI=1S/C19H24FNO2/c1-18(2)16-5-4-14-11(9-20)6-13(22)7-15(14)19(16,3)8-12-10-21-23-17(12)18/h7,10-11,14,16H,4-6,8-9H2,1-3H3/t11-,14?,16-,19+/m0/s1
InChIKeyVNCVRBKBAXPHJL-MHBVWFGZSA-N
MW317.40 g/mol
LogP4.03
Rot. Bonds1

About (4R,6aR,11aS)-4-(fluoromethyl)-7,7,11a-trimethyl-4,4a,5,6,6a,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one

(4R,6aR,11aS)-4-(fluoromethyl)-7,7,11a-trimethyl-4,4a,5,6,6a,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one (PubChem CID 58802201) has the molecular formula C19H24FNO2 and a molecular weight of 317.40 g/mol. Its IUPAC name is (4R,6aR,11aS)-4-(fluoromethyl)-7,7,11a-trimethyl-4,4a,5,6,6a,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one.

Molecular Properties

Compound Name(4R,6aR,11aS)-4-(fluoromethyl)-7,7,11a-trimethyl-4,4a,5,6,6a,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one
PubChem CID58802201
Molecular FormulaC19H24FNO2
Molecular Weight317.40 g/mol
Exact Mass317.18
IUPAC Name(4R,6aR,11aS)-4-(fluoromethyl)-7,7,11a-trimethyl-4,4a,5,6,6a,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one
SMILESCC1(C)c2oncc2C[C@]2(C)C3=CC(=O)C[C@@H](CF)C3CC[C@@H]12
InChIInChI=1S/C19H24FNO2/c1-18(2)16-5-4-14-11(9-20)6-13(22)7-15(14)19(16,3)8-12-10-21-23-17(12)18/h7,10-11,14,16H,4-6,8-9H2,1-3H3/t11-,14?,16-,19+/m0/s1
InChIKeyVNCVRBKBAXPHJL-MHBVWFGZSA-N
XLogP4.03
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R,6aR,11aS)-4-(fluoromethyl)-7,7,11a-trimethyl-4,4a,5,6,6a,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6aR,11aS)-4-(fluoromethyl)-7,7,11a-trimethyl-4,4a,5,6,6a,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one?
The IUPAC name of (4R,6aR,11aS)-4-(fluoromethyl)-7,7,11a-trimethyl-4,4a,5,6,6a,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one (CID 58802201) is (4R,6aR,11aS)-4-(fluoromethyl)-7,7,11a-trimethyl-4,4a,5,6,6a,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one.
What is the SMILES notation for (4R,6aR,11aS)-4-(fluoromethyl)-7,7,11a-trimethyl-4,4a,5,6,6a,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one?
The canonical SMILES for (4R,6aR,11aS)-4-(fluoromethyl)-7,7,11a-trimethyl-4,4a,5,6,6a,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one is CC1(C)c2oncc2C[C@]2(C)C3=CC(=O)C[C@@H](CF)C3CC[C@@H]12.
What is the InChIKey of (4R,6aR,11aS)-4-(fluoromethyl)-7,7,11a-trimethyl-4,4a,5,6,6a,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one?
The InChIKey is VNCVRBKBAXPHJL-MHBVWFGZSA-N. The full InChI is InChI=1S/C19H24FNO2/c1-18(2)16-5-4-14-11(9-20)6-13(22)7-15(14)19(16,3)8-12-10-21-23-17(12)18/h7,10-11,14,16H,4-6,8-9H2,1-3H3/t11-,14?,16-,19+/m0/s1.
What are the key properties of (4R,6aR,11aS)-4-(fluoromethyl)-7,7,11a-trimethyl-4,4a,5,6,6a,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one?
(4R,6aR,11aS)-4-(fluoromethyl)-7,7,11a-trimethyl-4,4a,5,6,6a,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one has a molecular weight of 317.40 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,11aS)-4-(fluoromethyl)-7,7,11a-trimethyl-4,4a,5,6,6a,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one is sourced from PubChem (CID 58802201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).