N-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide

C27H32FN3O5 — CID 54655840

IUPACN-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3cccc(F)c3)O[C@H]1CO2
InChIInChI=1S/C27H32FN3O5/c1-16(2)26(33)30-19-7-10-23-21(12-19)27(34)31(3)22-9-8-20(36-24(22)15-35-23)13-25(32)29-14-17-5-4-6-18(28)11-17/h4-7,10-12,16,20,22,24H,8-9,13-15H2,1-3H3,(H,29,32)(H,30,33)/t20-,22-,24-/m0/s1
InChIKeyQGPGDZBDPLAGRD-SSPYTLHUSA-N
MW497.57 g/mol
LogP3.51
Rot. Bonds6

About N-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide

N-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide (PubChem CID 54655840) has the molecular formula C27H32FN3O5 and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide
PubChem CID54655840
Molecular FormulaC27H32FN3O5
Molecular Weight497.57 g/mol
Exact Mass497.23
IUPAC NameN-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3cccc(F)c3)O[C@H]1CO2
InChIInChI=1S/C27H32FN3O5/c1-16(2)26(33)30-19-7-10-23-21(12-19)27(34)31(3)22-9-8-20(36-24(22)15-35-23)13-25(32)29-14-17-5-4-6-18(28)11-17/h4-7,10-12,16,20,22,24H,8-9,13-15H2,1-3H3,(H,29,32)(H,30,33)/t20-,22-,24-/m0/s1
InChIKeyQGPGDZBDPLAGRD-SSPYTLHUSA-N
XLogP3.51
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(2S,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-[(3-fluorophenyl)methyl]acetamide
CID 54656161
N-[(2R,4aR,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
CID 54656060
N-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide
CID 54656623
N-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54657079
N-[(2R,4aS,12aS)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54657085
N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
CID 54654713
2-[(2S,4aR,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 54655578
2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54656013
N-[(2S,4aR,12aS)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide
CID 54654057
2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-[(2-phenylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54656471
2-[(2S,4aS,12aR)-8-[(4-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54655338
2-[(2S,4aS,12aR)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 54656358

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide?
The IUPAC name of N-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide (CID 54655840) is N-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3cccc(F)c3)O[C@H]1CO2.
What is the InChIKey of N-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide?
The InChIKey is QGPGDZBDPLAGRD-SSPYTLHUSA-N. The full InChI is InChI=1S/C27H32FN3O5/c1-16(2)26(33)30-19-7-10-23-21(12-19)27(34)31(3)22-9-8-20(36-24(22)15-35-23)13-25(32)29-14-17-5-4-6-18(28)11-17/h4-7,10-12,16,20,22,24H,8-9,13-15H2,1-3H3,(H,29,32)(H,30,33)/t20-,22-,24-/m0/s1.
What are the key properties of N-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide?
N-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide has a molecular weight of 497.57 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide is sourced from PubChem (CID 54655840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).