N-[(2S,4aS,12aR)-5-(2-diazenylethyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide

C34H34F3N5O5 — CID 145107546

IUPACN-[(2S,4aS,12aR)-5-(2-diazenylethyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide
SMILES[H]/N=N/CCN1C(=O)c2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]21
InChIInChI=1S/C34H34F3N5O5/c35-34(36,37)23-7-5-20(6-8-23)32(44)41-24-9-12-29-27(17-24)33(45)42(14-13-39-38)28-11-10-26(47-30(28)19-46-29)18-31(43)40-25-15-21-3-1-2-4-22(21)16-25/h1-9,12,17,25-26,28,30,38H,10-11,13-16,18-19H2,(H,40,43)(H,41,44)/b39-38+/t26-,28-,30-/m0/s1
InChIKeyAZYJOAMSTDAIFP-KDAWZTLJSA-N
MW649.67 g/mol
LogP5.41
Rot. Bonds8

About N-[(2S,4aS,12aR)-5-(2-diazenylethyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide

N-[(2S,4aS,12aR)-5-(2-diazenylethyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide (PubChem CID 145107546) has the molecular formula C34H34F3N5O5 and a molecular weight of 649.67 g/mol. Its IUPAC name is N-[(2S,4aS,12aR)-5-(2-diazenylethyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S,4aS,12aR)-5-(2-diazenylethyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide
PubChem CID145107546
Molecular FormulaC34H34F3N5O5
Molecular Weight649.67 g/mol
Exact Mass649.25
IUPAC NameN-[(2S,4aS,12aR)-5-(2-diazenylethyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide
SMILES[H]/N=N/CCN1C(=O)c2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]21
InChIInChI=1S/C34H34F3N5O5/c35-34(36,37)23-7-5-20(6-8-23)32(44)41-24-9-12-29-27(17-24)33(45)42(14-13-39-38)28-11-10-26(47-30(28)19-46-29)18-31(43)40-25-15-21-3-1-2-4-22(21)16-25/h1-9,12,17,25-26,28,30,38H,10-11,13-16,18-19H2,(H,40,43)(H,41,44)/b39-38+/t26-,28-,30-/m0/s1
InChIKeyAZYJOAMSTDAIFP-KDAWZTLJSA-N
XLogP5.41
TPSA133.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.67
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze N-[(2S,4aS,12aR)-5-(2-diazenylethyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

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
methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54654654
N-[(2S,4aS,12aR)-2-(benzamidomethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide
CID 121428930
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-[(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-[(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-[(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,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide
CID 54656551
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
N-[(2R,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]benzamide
CID 54656561
2-[(2S,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide
CID 54655875
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aS,12aR)-5-(2-diazenylethyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S,4aS,12aR)-5-(2-diazenylethyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide (CID 145107546) is N-[(2S,4aS,12aR)-5-(2-diazenylethyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S,4aS,12aR)-5-(2-diazenylethyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S,4aS,12aR)-5-(2-diazenylethyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide is [H]/N=N/CCN1C(=O)c2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]21.
What is the InChIKey of N-[(2S,4aS,12aR)-5-(2-diazenylethyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is AZYJOAMSTDAIFP-KDAWZTLJSA-N. The full InChI is InChI=1S/C34H34F3N5O5/c35-34(36,37)23-7-5-20(6-8-23)32(44)41-24-9-12-29-27(17-24)33(45)42(14-13-39-38)28-11-10-26(47-30(28)19-46-29)18-31(43)40-25-15-21-3-1-2-4-22(21)16-25/h1-9,12,17,25-26,28,30,38H,10-11,13-16,18-19H2,(H,40,43)(H,41,44)/b39-38+/t26-,28-,30-/m0/s1.
What are the key properties of N-[(2S,4aS,12aR)-5-(2-diazenylethyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide?
N-[(2S,4aS,12aR)-5-(2-diazenylethyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 649.67 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4aS,12aR)-5-(2-diazenylethyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 145107546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).