2-[(14S,15R,16R,17S)-8-bromo-14,15-dihydroxy-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-tert-butylacetamide

C23H34BrN3O5 — CID 71692934

IUPAC2-[(14S,15R,16R,17S)-8-bromo-14,15-dihydroxy-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)C[C@@H]1CCN2C[C@@H]1[C@@H](O)[C@@H](O)COc1ccc(Br)cc1CNCC2=O
InChIInChI=1S/C23H34BrN3O5/c1-23(2,3)26-20(29)9-14-6-7-27-12-17(14)22(31)18(28)13-32-19-5-4-16(24)8-15(19)10-25-11-21(27)30/h4-5,8,14,17-18,22,25,28,31H,6-7,9-13H2,1-3H3,(H,26,29)/t14-,17-,18-,22+/m0/s1
InChIKeyISPSHSYOHVJBLD-XKTJCTHUSA-N
MW512.45 g/mol
LogP1.42
Rot. Bonds2

About 2-[(14S,15R,16R,17S)-8-bromo-14,15-dihydroxy-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-tert-butylacetamide

2-[(14S,15R,16R,17S)-8-bromo-14,15-dihydroxy-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-tert-butylacetamide (PubChem CID 71692934) has the molecular formula C23H34BrN3O5 and a molecular weight of 512.45 g/mol. Its IUPAC name is 2-[(14S,15R,16R,17S)-8-bromo-14,15-dihydroxy-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(14S,15R,16R,17S)-8-bromo-14,15-dihydroxy-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-tert-butylacetamide
PubChem CID71692934
Molecular FormulaC23H34BrN3O5
Molecular Weight512.45 g/mol
Exact Mass511.17
IUPAC Name2-[(14S,15R,16R,17S)-8-bromo-14,15-dihydroxy-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)C[C@@H]1CCN2C[C@@H]1[C@@H](O)[C@@H](O)COc1ccc(Br)cc1CNCC2=O
InChIInChI=1S/C23H34BrN3O5/c1-23(2,3)26-20(29)9-14-6-7-27-12-17(14)22(31)18(28)13-32-19-5-4-16(24)8-15(19)10-25-11-21(27)30/h4-5,8,14,17-18,22,25,28,31H,6-7,9-13H2,1-3H3,(H,26,29)/t14-,17-,18-,22+/m0/s1
InChIKeyISPSHSYOHVJBLD-XKTJCTHUSA-N
XLogP1.42
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.45
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(14S,15R,16R,17S)-8-bromo-14,15-dihydroxy-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-tert-butylacetamide with MolForge

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Related Compounds

3-[[2-[(14E,16S,17S)-8-bromo-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetyl]-methylamino]propanoic acid
CID 86768976
methyl 2-[(14E,16S,17S)-2-oxo-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetate
CID 71692829
2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 56776141
2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 95790523
N-(2-acetamidoethyl)-2-[(16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetamide
CID 171156288
1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 122238839
1-(6-bromoquinazolin-2-yl)-N-tert-butylpyrrolidine-3-carboxamide
CID 155800437
(2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid
CID 120537417
9-bromo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one
CID 84643055
2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 56776143
6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158394704
2-[(16S,17S)-4-acetyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-cyclopropylacetamide
CID 171135647

Frequently Asked Questions

What is the IUPAC name of 2-[(14S,15R,16R,17S)-8-bromo-14,15-dihydroxy-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[(14S,15R,16R,17S)-8-bromo-14,15-dihydroxy-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-tert-butylacetamide (CID 71692934) is 2-[(14S,15R,16R,17S)-8-bromo-14,15-dihydroxy-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(14S,15R,16R,17S)-8-bromo-14,15-dihydroxy-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[(14S,15R,16R,17S)-8-bromo-14,15-dihydroxy-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-tert-butylacetamide is CC(C)(C)NC(=O)C[C@@H]1CCN2C[C@@H]1[C@@H](O)[C@@H](O)COc1ccc(Br)cc1CNCC2=O.
What is the InChIKey of 2-[(14S,15R,16R,17S)-8-bromo-14,15-dihydroxy-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-tert-butylacetamide?
The InChIKey is ISPSHSYOHVJBLD-XKTJCTHUSA-N. The full InChI is InChI=1S/C23H34BrN3O5/c1-23(2,3)26-20(29)9-14-6-7-27-12-17(14)22(31)18(28)13-32-19-5-4-16(24)8-15(19)10-25-11-21(27)30/h4-5,8,14,17-18,22,25,28,31H,6-7,9-13H2,1-3H3,(H,26,29)/t14-,17-,18-,22+/m0/s1.
What are the key properties of 2-[(14S,15R,16R,17S)-8-bromo-14,15-dihydroxy-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-tert-butylacetamide?
2-[(14S,15R,16R,17S)-8-bromo-14,15-dihydroxy-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-tert-butylacetamide has a molecular weight of 512.45 g/mol, XLogP of 1.42, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(14S,15R,16R,17S)-8-bromo-14,15-dihydroxy-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-tert-butylacetamide is sourced from PubChem (CID 71692934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).