5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-methylpent-2-enamide

C30H39FN2O3 — CID 175044704

IUPAC5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-methylpent-2-enamide
SMILESC=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CCC(C)=CC(=O)NCc1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C30H39FN2O3/c1-19(6-12-24-20(2)7-13-26-29(3,4)27(34)14-15-30(24,26)5)16-28(35)32-18-23-17-25(33-36-23)21-8-10-22(31)11-9-21/h8-11,16-17,24,26-27,34H,2,6-7,12-15,18H2,1,3-5H3,(H,32,35)/t24-,26-,27-,30+/m1/s1
InChIKeyKXGOZSGLMUIKGE-KLCYUCRKSA-N
MW494.65 g/mol
LogP6.59
Rot. Bonds7

About 5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-methylpent-2-enamide

5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-methylpent-2-enamide (PubChem CID 175044704) has the molecular formula C30H39FN2O3 and a molecular weight of 494.65 g/mol. Its IUPAC name is 5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-methylpent-2-enamide.

Molecular Properties

Compound Name5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-methylpent-2-enamide
PubChem CID175044704
Molecular FormulaC30H39FN2O3
Molecular Weight494.65 g/mol
Exact Mass494.29
IUPAC Name5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-methylpent-2-enamide
SMILESC=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CCC(C)=CC(=O)NCc1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C30H39FN2O3/c1-19(6-12-24-20(2)7-13-26-29(3,4)27(34)14-15-30(24,26)5)16-28(35)32-18-23-17-25(33-36-23)21-8-10-22(31)11-9-21/h8-11,16-17,24,26-27,34H,2,6-7,12-15,18H2,1,3-5H3,(H,32,35)/t24-,26-,27-,30+/m1/s1
InChIKeyKXGOZSGLMUIKGE-KLCYUCRKSA-N
XLogP6.59
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-methylpent-2-enamide?
The IUPAC name of 5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-methylpent-2-enamide (CID 175044704) is 5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-methylpent-2-enamide.
What is the SMILES notation for 5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-methylpent-2-enamide?
The canonical SMILES for 5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-methylpent-2-enamide is C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CCC(C)=CC(=O)NCc1cc(-c2ccc(F)cc2)no1.
What is the InChIKey of 5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-methylpent-2-enamide?
The InChIKey is KXGOZSGLMUIKGE-KLCYUCRKSA-N. The full InChI is InChI=1S/C30H39FN2O3/c1-19(6-12-24-20(2)7-13-26-29(3,4)27(34)14-15-30(24,26)5)16-28(35)32-18-23-17-25(33-36-23)21-8-10-22(31)11-9-21/h8-11,16-17,24,26-27,34H,2,6-7,12-15,18H2,1,3-5H3,(H,32,35)/t24-,26-,27-,30+/m1/s1.
What are the key properties of 5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-methylpent-2-enamide?
5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-methylpent-2-enamide has a molecular weight of 494.65 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-methylpent-2-enamide is sourced from PubChem (CID 175044704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).