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

C24H27FN4O5 — CID 54656013

IUPAC2-[(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
SMILESCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1
InChIInChI=1S/C24H27FN4O5/c1-26-22(30)12-17-7-8-19-21(34-17)13-33-20-9-6-16(11-18(20)23(31)29(19)2)28-24(32)27-15-5-3-4-14(25)10-15/h3-6,9-11,17,19,21H,7-8,12-13H2,1-2H3,(H,26,30)(H2,27,28,32)/t17-,19-,21-/m1/s1
InChIKeyPJVJQUAFUAYQDA-YFVAEKQCSA-N
MW470.50 g/mol
LogP2.99
Rot. Bonds4

About 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

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 (PubChem CID 54656013) has the molecular formula C24H27FN4O5 and a molecular weight of 470.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID54656013
Molecular FormulaC24H27FN4O5
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name2-[(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
SMILESCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1
InChIInChI=1S/C24H27FN4O5/c1-26-22(30)12-17-7-8-19-21(34-17)13-33-20-9-6-16(11-18(20)23(31)29(19)2)28-24(32)27-15-5-3-4-14(25)10-15/h3-6,9-11,17,19,21H,7-8,12-13H2,1-2H3,(H,26,30)(H2,27,28,32)/t17-,19-,21-/m1/s1
InChIKeyPJVJQUAFUAYQDA-YFVAEKQCSA-N
XLogP2.99
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S,4aR,12aR)-5-methyl-8-[(3-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54654814
2-[(2R,4aS,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54656697
2-[(2S,4aS,12aR)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54656692
2-[(2S,4aR,12aS)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54655439
N-[(2R,4aS,12aR)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide
CID 54654165
2-[(2S,4aR,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-methylacetamide
CID 54655644
N-[(2S,4aR,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide
CID 54655747
2-[(2R,4aR,12aR)-8-(cyclopentylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54656296
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-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54655517
2-[(2S,4aS,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54655518
2-[(2R,4aR,12aS)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54656032

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1.
What is the InChIKey of 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?
The InChIKey is PJVJQUAFUAYQDA-YFVAEKQCSA-N. The full InChI is InChI=1S/C24H27FN4O5/c1-26-22(30)12-17-7-8-19-21(34-17)13-33-20-9-6-16(11-18(20)23(31)29(19)2)28-24(32)27-15-5-3-4-14(25)10-15/h3-6,9-11,17,19,21H,7-8,12-13H2,1-2H3,(H,26,30)(H2,27,28,32)/t17-,19-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 470.50 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54656013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).