N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide

C28H32F2N4O5 — CID 54657204

IUPACN-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide
SMILESCN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)c5ccc(F)c(F)c5)cc4C(=O)N3C)O2)CC1
InChIInChI=1S/C28H32F2N4O5/c1-32-9-11-34(12-10-32)26(35)15-19-5-7-23-25(39-19)16-38-24-8-4-18(14-20(24)28(37)33(23)2)31-27(36)17-3-6-21(29)22(30)13-17/h3-4,6,8,13-14,19,23,25H,5,7,9-12,15-16H2,1-2H3,(H,31,36)/t19-,23+,25-/m1/s1
InChIKeyCJUHRFRVPNBZSN-HFRGRHLUSA-N
MW542.58 g/mol
LogP2.76
Rot. Bonds4

About N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide

N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide (PubChem CID 54657204) has the molecular formula C28H32F2N4O5 and a molecular weight of 542.58 g/mol. Its IUPAC name is N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide
PubChem CID54657204
Molecular FormulaC28H32F2N4O5
Molecular Weight542.58 g/mol
Exact Mass542.23
IUPAC NameN-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide
SMILESCN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)c5ccc(F)c(F)c5)cc4C(=O)N3C)O2)CC1
InChIInChI=1S/C28H32F2N4O5/c1-32-9-11-34(12-10-32)26(35)15-19-5-7-23-25(39-19)16-38-24-8-4-18(14-20(24)28(37)33(23)2)31-27(36)17-3-6-21(29)22(30)13-17/h3-4,6,8,13-14,19,23,25H,5,7,9-12,15-16H2,1-2H3,(H,31,36)/t19-,23+,25-/m1/s1
InChIKeyCJUHRFRVPNBZSN-HFRGRHLUSA-N
XLogP2.76
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide with MolForge

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Related Compounds

N-[(2R,4aS,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide
CID 54654283
methyl 2-[(2R,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54655363
2-[(2S,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656107
N-[(2S,4aS,12aR)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide
CID 54656433
N-[(2R,4aR,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide
CID 54656642
N-[(2S,4aR,12aR)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide
CID 54657121
N-[(2S,4aS,12aR)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]ethanesulfonamide
CID 54654000
N-[(2R,4aS,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
CID 54654876
2-[(2S,4aR,12aS)-8-[(4-chlorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54654044
2-[(2S,4aS,12aS)-8-[(4-fluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656363
N-[(2S,4aR,12aR)-2-[2-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide
CID 54654327
2-[(2S,4aR,12aS)-8-[(3,5-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656923

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide (CID 54657204) is N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide is CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)c5ccc(F)c(F)c5)cc4C(=O)N3C)O2)CC1.
What is the InChIKey of N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide?
The InChIKey is CJUHRFRVPNBZSN-HFRGRHLUSA-N. The full InChI is InChI=1S/C28H32F2N4O5/c1-32-9-11-34(12-10-32)26(35)15-19-5-7-23-25(39-19)16-38-24-8-4-18(14-20(24)28(37)33(23)2)31-27(36)17-3-6-21(29)22(30)13-17/h3-4,6,8,13-14,19,23,25H,5,7,9-12,15-16H2,1-2H3,(H,31,36)/t19-,23+,25-/m1/s1.
What are the key properties of N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide?
N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide has a molecular weight of 542.58 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 54657204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).