(4aR,6aR)-4a-(fluoromethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one

C19H24FNO2 — CID 70672833

IUPAC(4aR,6aR)-4a-(fluoromethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one
SMILESCC12Cc3cnoc3C(C)(C)[C@@H]1CC[C@@]1(CF)CCC(=O)C=C21
InChIInChI=1S/C19H24FNO2/c1-17(2)14-5-7-19(11-20)6-4-13(22)8-15(19)18(14,3)9-12-10-21-23-16(12)17/h8,10,14H,4-7,9,11H2,1-3H3/t14-,18?,19+/m0/s1
InChIKeyJHSQHTGGHPBTML-WGLYWHLYSA-N
MW317.40 g/mol
LogP4.17
Rot. Bonds1

About (4aR,6aR)-4a-(fluoromethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one

(4aR,6aR)-4a-(fluoromethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one (PubChem CID 70672833) has the molecular formula C19H24FNO2 and a molecular weight of 317.40 g/mol. Its IUPAC name is (4aR,6aR)-4a-(fluoromethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one.

Molecular Properties

Compound Name(4aR,6aR)-4a-(fluoromethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one
PubChem CID70672833
Molecular FormulaC19H24FNO2
Molecular Weight317.40 g/mol
Exact Mass317.18
IUPAC Name(4aR,6aR)-4a-(fluoromethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one
SMILESCC12Cc3cnoc3C(C)(C)[C@@H]1CC[C@@]1(CF)CCC(=O)C=C21
InChIInChI=1S/C19H24FNO2/c1-17(2)14-5-7-19(11-20)6-4-13(22)8-15(19)18(14,3)9-12-10-21-23-16(12)17/h8,10,14H,4-7,9,11H2,1-3H3/t14-,18?,19+/m0/s1
InChIKeyJHSQHTGGHPBTML-WGLYWHLYSA-N
XLogP4.17
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 ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

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(17beta)-4,4,17-Trimethylandrosta-2,5-dieno(2,3-d)isoxazol-17-ol
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Lupa-2,20(29)-dieno[2,3-b]isoxazol-28-oic amide
CID 76322209
28-Hydroxylupa-2,20(29)-dieno[2,3-d]isoxazole
CID 44592025
[(1R,2R,10R,13R,14R,17S,20S,21R,22R)-2,9,9,13,14-pentamethyl-20-propan-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol
CID 44592026
Oleana-2,12-dieno[2,3-d]isoxazol-28-oic acid
CID 45482885
methyl (4aS,6aR,6bS,8aR,13aS,15aR,15bS)-2,2,6a,6b,9,9,13a-heptamethyl-15-oxo-1,3,4,5,6,6a,6b,7,8,8a,9,13,13a,15,15a,15b-hexadecahydropiceno[2,3-d]isoxazole-4a(2H)-carboxylate
CID 10673216
(4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid
CID 71463074
(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-13-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid
CID 118728766
(1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide
CID 155530595
Olean-12-en[2,3-d]isoxazole-28-oic acid methyl ester
CID 10719972
Lupa-2,20(29)-dieno[2,3-d]isoxazol-28-oic acid
CID 57385516

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR)-4a-(fluoromethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one?
The IUPAC name of (4aR,6aR)-4a-(fluoromethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one (CID 70672833) is (4aR,6aR)-4a-(fluoromethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one.
What is the SMILES notation for (4aR,6aR)-4a-(fluoromethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one?
The canonical SMILES for (4aR,6aR)-4a-(fluoromethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one is CC12Cc3cnoc3C(C)(C)[C@@H]1CC[C@@]1(CF)CCC(=O)C=C21.
What is the InChIKey of (4aR,6aR)-4a-(fluoromethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one?
The InChIKey is JHSQHTGGHPBTML-WGLYWHLYSA-N. The full InChI is InChI=1S/C19H24FNO2/c1-17(2)14-5-7-19(11-20)6-4-13(22)8-15(19)18(14,3)9-12-10-21-23-16(12)17/h8,10,14H,4-7,9,11H2,1-3H3/t14-,18?,19+/m0/s1.
What are the key properties of (4aR,6aR)-4a-(fluoromethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one?
(4aR,6aR)-4a-(fluoromethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one has a molecular weight of 317.40 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR)-4a-(fluoromethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one is sourced from PubChem (CID 70672833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).