(4R,4aS)-6-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C21H29F2NO3 — CID 168720248

IUPAC(4R,4aS)-6-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(CC(F)(F)C(=O)N1CCOCC1)C1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C21H29F2NO3/c1-14(12-21(22,23)19(26)24-6-8-27-9-7-24)16-4-5-17-11-18(25)10-15(2)20(17,3)13-16/h11,15-16H,1,4-10,12-13H2,2-3H3/t15-,16?,20+/m1/s1
InChIKeyZVEPGLOPUJDYNQ-YREILILBSA-N
MW381.46 g/mol
LogP3.77
Rot. Bonds4

About (4R,4aS)-6-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4R,4aS)-6-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 168720248) has the molecular formula C21H29F2NO3 and a molecular weight of 381.46 g/mol. Its IUPAC name is (4R,4aS)-6-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4R,4aS)-6-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID168720248
Molecular FormulaC21H29F2NO3
Molecular Weight381.46 g/mol
Exact Mass381.21
IUPAC Name(4R,4aS)-6-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(CC(F)(F)C(=O)N1CCOCC1)C1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C21H29F2NO3/c1-14(12-21(22,23)19(26)24-6-8-27-9-7-24)16-4-5-17-11-18(25)10-15(2)20(17,3)13-16/h11,15-16H,1,4-10,12-13H2,2-3H3/t15-,16?,20+/m1/s1
InChIKeyZVEPGLOPUJDYNQ-YREILILBSA-N
XLogP3.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-6-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4R,4aS)-6-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 168720248) is (4R,4aS)-6-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4R,4aS)-6-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4R,4aS)-6-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C=C(CC(F)(F)C(=O)N1CCOCC1)C1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1.
What is the InChIKey of (4R,4aS)-6-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is ZVEPGLOPUJDYNQ-YREILILBSA-N. The full InChI is InChI=1S/C21H29F2NO3/c1-14(12-21(22,23)19(26)24-6-8-27-9-7-24)16-4-5-17-11-18(25)10-15(2)20(17,3)13-16/h11,15-16H,1,4-10,12-13H2,2-3H3/t15-,16?,20+/m1/s1.
What are the key properties of (4R,4aS)-6-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4R,4aS)-6-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 381.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-6-(4,4-difluoro-5-morpholin-4-yl-5-oxopent-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 168720248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).