2-bromo-N-[4-[3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]propyl]phenyl]acetamide

C27H33BrN2O2 — CID 90678756

IUPAC2-bromo-N-[4-[3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]propyl]phenyl]acetamide
SMILESO=C(CBr)Nc1ccc(CCCN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(O)cc24)cc1
InChIInChI=1S/C27H33BrN2O2/c28-18-26(32)29-21-9-6-19(7-10-21)4-3-14-30-15-13-27-12-2-1-5-23(27)25(30)16-20-8-11-22(31)17-24(20)27/h6-11,17,23,25,31H,1-5,12-16,18H2,(H,29,32)/t23-,25+,27+/m0/s1
InChIKeyURWZGTDHKQOOFP-VXQMPNGUSA-N
MW497.48 g/mol
LogP5.42
Rot. Bonds6

About 2-bromo-N-[4-[3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]propyl]phenyl]acetamide

2-bromo-N-[4-[3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]propyl]phenyl]acetamide (PubChem CID 90678756) has the molecular formula C27H33BrN2O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is 2-bromo-N-[4-[3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]propyl]phenyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[4-[3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]propyl]phenyl]acetamide
PubChem CID90678756
Molecular FormulaC27H33BrN2O2
Molecular Weight497.48 g/mol
Exact Mass496.17
IUPAC Name2-bromo-N-[4-[3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]propyl]phenyl]acetamide
SMILESO=C(CBr)Nc1ccc(CCCN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(O)cc24)cc1
InChIInChI=1S/C27H33BrN2O2/c28-18-26(32)29-21-9-6-19(7-10-21)4-3-14-30-15-13-27-12-2-1-5-23(27)25(30)16-20-8-11-22(31)17-24(20)27/h6-11,17,23,25,31H,1-5,12-16,18H2,(H,29,32)/t23-,25+,27+/m0/s1
InChIKeyURWZGTDHKQOOFP-VXQMPNGUSA-N
XLogP5.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.48
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]propyl]phenyl]acetamide?
The IUPAC name of 2-bromo-N-[4-[3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]propyl]phenyl]acetamide (CID 90678756) is 2-bromo-N-[4-[3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]propyl]phenyl]acetamide.
What is the SMILES notation for 2-bromo-N-[4-[3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]propyl]phenyl]acetamide?
The canonical SMILES for 2-bromo-N-[4-[3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]propyl]phenyl]acetamide is O=C(CBr)Nc1ccc(CCCN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(O)cc24)cc1.
What is the InChIKey of 2-bromo-N-[4-[3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]propyl]phenyl]acetamide?
The InChIKey is URWZGTDHKQOOFP-VXQMPNGUSA-N. The full InChI is InChI=1S/C27H33BrN2O2/c28-18-26(32)29-21-9-6-19(7-10-21)4-3-14-30-15-13-27-12-2-1-5-23(27)25(30)16-20-8-11-22(31)17-24(20)27/h6-11,17,23,25,31H,1-5,12-16,18H2,(H,29,32)/t23-,25+,27+/m0/s1.
What are the key properties of 2-bromo-N-[4-[3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]propyl]phenyl]acetamide?
2-bromo-N-[4-[3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]propyl]phenyl]acetamide has a molecular weight of 497.48 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]propyl]phenyl]acetamide is sourced from PubChem (CID 90678756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).