N-[[7-[2-[(3,5-difluorophenyl)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

C29H37F2N3O6 — CID 3865093

IUPACN-[[7-[2-[(3,5-difluorophenyl)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)NCc5cc(F)cc(F)c5)C(O)CCC34)O2)no1
InChIInChI=1S/C29H37F2N3O6/c1-16-8-21(34-40-16)27(37)33-14-26-38-15-29(3)23-5-4-22(35)20(28(23,2)7-6-24(29)39-26)12-25(36)32-13-17-9-18(30)11-19(31)10-17/h8-11,20,22-24,26,35H,4-7,12-15H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyFCTYDYZSWJJDSZ-UHFFFAOYSA-N
MW561.63 g/mol
LogP3.63
Rot. Bonds7

About N-[[7-[2-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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 3865093) has the molecular formula C29H37F2N3O6 and a molecular weight of 561.63 g/mol. Its IUPAC name is N-[[7-[2-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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 CID3865093
Molecular FormulaC29H37F2N3O6
Molecular Weight561.63 g/mol
Exact Mass561.27
IUPAC NameN-[[7-[2-[(3,5-difluorophenyl)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)NCc5cc(F)cc(F)c5)C(O)CCC34)O2)no1
InChIInChI=1S/C29H37F2N3O6/c1-16-8-21(34-40-16)27(37)33-14-26-38-15-29(3)23-5-4-22(35)20(28(23,2)7-6-24(29)39-26)12-25(36)32-13-17-9-18(30)11-19(31)10-17/h8-11,20,22-24,26,35H,4-7,12-15H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyFCTYDYZSWJJDSZ-UHFFFAOYSA-N
XLogP3.63
TPSA122.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.63
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[2-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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 3865093) is N-[[7-[2-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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)NCc5cc(F)cc(F)c5)C(O)CCC34)O2)no1.
What is the InChIKey of N-[[7-[2-[(3,5-difluorophenyl)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 FCTYDYZSWJJDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N3O6/c1-16-8-21(34-40-16)27(37)33-14-26-38-15-29(3)23-5-4-22(35)20(28(23,2)7-6-24(29)39-26)12-25(36)32-13-17-9-18(30)11-19(31)10-17/h8-11,20,22-24,26,35H,4-7,12-15H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of N-[[7-[2-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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 561.63 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[2-[(3,5-difluorophenyl)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 3865093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).