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

C34H36F2N4O5 — CID 54654327

IUPACN-[(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
SMILESCN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@H]21
InChIInChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25-,29+,31-/m0/s1
InChIKeyUWMJOJNRDSZDAZ-YMUYJTCNSA-N
MW618.68 g/mol
LogP4.38
Rot. Bonds7

About 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

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 (PubChem CID 54654327) has the molecular formula C34H36F2N4O5 and a molecular weight of 618.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID54654327
Molecular FormulaC34H36F2N4O5
Molecular Weight618.68 g/mol
Exact Mass618.27
IUPAC NameN-[(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
SMILESCN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@H]21
InChIInChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25-,29+,31-/m0/s1
InChIKeyUWMJOJNRDSZDAZ-YMUYJTCNSA-N
XLogP4.38
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.68
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[(2S,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
CID 54654420
2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 54654427
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
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
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,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
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
N-[(2S,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide
CID 54656543
N-[(2R,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
CID 54655676
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
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
N-[(2R,4aS,12aS)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide
CID 155515629

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@H]21.
What is the InChIKey of 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?
The InChIKey is UWMJOJNRDSZDAZ-YMUYJTCNSA-N. The full InChI is InChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25-,29+,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 618.68 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54654327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).