N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide

C26H28F3N3O6 — CID 54654074

IUPACN-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCC(F)(F)F)O[C@H]2CO3)c1
InChIInChI=1S/C26H28F3N3O6/c1-32-20-8-7-18(12-23(33)30-14-26(27,28)29)38-22(20)13-37-21-9-6-16(11-19(21)25(32)35)31-24(34)15-4-3-5-17(10-15)36-2/h3-6,9-11,18,20,22H,7-8,12-14H2,1-2H3,(H,30,33)(H,31,34)/t18-,20-,22-/m0/s1
InChIKeyRKECGHSSKXUWCJ-VCOUNFBDSA-N
MW535.52 g/mol
LogP3.40
Rot. Bonds6

About N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide

N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide (PubChem CID 54654074) has the molecular formula C26H28F3N3O6 and a molecular weight of 535.52 g/mol. Its IUPAC name is N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide
PubChem CID54654074
Molecular FormulaC26H28F3N3O6
Molecular Weight535.52 g/mol
Exact Mass535.19
IUPAC NameN-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCC(F)(F)F)O[C@H]2CO3)c1
InChIInChI=1S/C26H28F3N3O6/c1-32-20-8-7-18(12-23(33)30-14-26(27,28)29)38-22(20)13-37-21-9-6-16(11-19(21)25(32)35)31-24(34)15-4-3-5-17(10-15)36-2/h3-6,9-11,18,20,22H,7-8,12-14H2,1-2H3,(H,30,33)(H,31,34)/t18-,20-,22-/m0/s1
InChIKeyRKECGHSSKXUWCJ-VCOUNFBDSA-N
XLogP3.40
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide with MolForge

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Related Compounds

N-[(2S,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide
CID 54656393
methyl 2-[(2S,4aS,12aR)-8-[(3-methoxybenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54656273
2-[(2R,4aS,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 54655174
N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54655792
N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54655789
2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54655625
2-[(2S,4aS,12aR)-5-methyl-6-oxo-8-(propan-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 54655856
N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-(trifluoromethyl)benzamide
CID 54657297
N-[(2S,4aS,12aS)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54655399
N-[(2R,4aS,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54655405
N-[(2S,4aR,12aS)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]benzamide
CID 54655356
N-[(2S,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-methoxybenzamide
CID 54655975

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide?
The IUPAC name of N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide (CID 54654074) is N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCC(F)(F)F)O[C@H]2CO3)c1.
What is the InChIKey of N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide?
The InChIKey is RKECGHSSKXUWCJ-VCOUNFBDSA-N. The full InChI is InChI=1S/C26H28F3N3O6/c1-32-20-8-7-18(12-23(33)30-14-26(27,28)29)38-22(20)13-37-21-9-6-16(11-19(21)25(32)35)31-24(34)15-4-3-5-17(10-15)36-2/h3-6,9-11,18,20,22H,7-8,12-14H2,1-2H3,(H,30,33)(H,31,34)/t18-,20-,22-/m0/s1.
What are the key properties of N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide?
N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide has a molecular weight of 535.52 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide is sourced from PubChem (CID 54654074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).