N-[[7-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide

C29H38FN3O6 — CID 3861813

IUPACN-[[7-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NCC2OCC3(C)C(CCC4(C)C(CC(=O)NCc5ccc(F)cc5)C(O)CCC34)O2)no1
InChIInChI=1S/C29H38FN3O6/c1-17-12-21(33-39-17)27(36)32-15-26-37-16-29(3)23-9-8-22(34)20(28(23,2)11-10-24(29)38-26)13-25(35)31-14-18-4-6-19(30)7-5-18/h4-7,12,20,22-24,26,34H,8-11,13-16H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyXFRWRABVDJJDGI-UHFFFAOYSA-N
MW543.64 g/mol
LogP3.49
Rot. Bonds7

About N-[[7-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[[7-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 3861813) has the molecular formula C29H38FN3O6 and a molecular weight of 543.64 g/mol. Its IUPAC name is N-[[7-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[7-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID3861813
Molecular FormulaC29H38FN3O6
Molecular Weight543.64 g/mol
Exact Mass543.27
IUPAC NameN-[[7-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NCC2OCC3(C)C(CCC4(C)C(CC(=O)NCc5ccc(F)cc5)C(O)CCC34)O2)no1
InChIInChI=1S/C29H38FN3O6/c1-17-12-21(33-39-17)27(36)32-15-26-37-16-29(3)23-9-8-22(34)20(28(23,2)11-10-24(29)38-26)13-25(35)31-14-18-4-6-19(30)7-5-18/h4-7,12,20,22-24,26,34H,8-11,13-16H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyXFRWRABVDJJDGI-UHFFFAOYSA-N
XLogP3.49
TPSA122.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[[7-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 3861813) is N-[[7-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[[7-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[[7-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NCC2OCC3(C)C(CCC4(C)C(CC(=O)NCc5ccc(F)cc5)C(O)CCC34)O2)no1.
What is the InChIKey of N-[[7-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is XFRWRABVDJJDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O6/c1-17-12-21(33-39-17)27(36)32-15-26-37-16-29(3)23-9-8-22(34)20(28(23,2)11-10-24(29)38-26)13-25(35)31-14-18-4-6-19(30)7-5-18/h4-7,12,20,22-24,26,34H,8-11,13-16H2,1-3H3,(H,31,35)(H,32,36).
What are the key properties of N-[[7-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[[7-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 543.64 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3861813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).