6-bromo-3-[(3R,5S)-4-[[1-(3-bromo-4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]isochromen-1-one

C25H22Br2ClN5O3 — CID 166347505

IUPAC6-bromo-3-[(3R,5S)-4-[[1-(3-bromo-4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]isochromen-1-one
SMILESC[C@@H]1CN(C(=O)c2cc3cc(Br)ccc3c(=O)o2)C[C@H](C)N1Cc1cn(-c2ccc(Cl)c(Br)c2)nn1
InChIInChI=1S/C25H22Br2ClN5O3/c1-14-10-31(24(34)23-8-16-7-17(26)3-5-20(16)25(35)36-23)11-15(2)32(14)12-18-13-33(30-29-18)19-4-6-22(28)21(27)9-19/h3-9,13-15H,10-12H2,1-2H3/t14-,15+
InChIKeyLSTPRRCIWVMUQW-GASCZTMLSA-N
MW635.74 g/mol
LogP5.29
Rot. Bonds4

About 6-bromo-3-[(3R,5S)-4-[[1-(3-bromo-4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]isochromen-1-one

6-bromo-3-[(3R,5S)-4-[[1-(3-bromo-4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]isochromen-1-one (PubChem CID 166347505) has the molecular formula C25H22Br2ClN5O3 and a molecular weight of 635.74 g/mol. Its IUPAC name is 6-bromo-3-[(3R,5S)-4-[[1-(3-bromo-4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]isochromen-1-one.

Molecular Properties

Compound Name6-bromo-3-[(3R,5S)-4-[[1-(3-bromo-4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]isochromen-1-one
PubChem CID166347505
Molecular FormulaC25H22Br2ClN5O3
Molecular Weight635.74 g/mol
Exact Mass632.98
IUPAC Name6-bromo-3-[(3R,5S)-4-[[1-(3-bromo-4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]isochromen-1-one
SMILESC[C@@H]1CN(C(=O)c2cc3cc(Br)ccc3c(=O)o2)C[C@H](C)N1Cc1cn(-c2ccc(Cl)c(Br)c2)nn1
InChIInChI=1S/C25H22Br2ClN5O3/c1-14-10-31(24(34)23-8-16-7-17(26)3-5-20(16)25(35)36-23)11-15(2)32(14)12-18-13-33(30-29-18)19-4-6-22(28)21(27)9-19/h3-9,13-15H,10-12H2,1-2H3/t14-,15+
InChIKeyLSTPRRCIWVMUQW-GASCZTMLSA-N
XLogP5.29
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.74
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3R,5S)-4-[[1-(3-bromo-4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]isochromen-1-one?
The IUPAC name of 6-bromo-3-[(3R,5S)-4-[[1-(3-bromo-4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]isochromen-1-one (CID 166347505) is 6-bromo-3-[(3R,5S)-4-[[1-(3-bromo-4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]isochromen-1-one.
What is the SMILES notation for 6-bromo-3-[(3R,5S)-4-[[1-(3-bromo-4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]isochromen-1-one?
The canonical SMILES for 6-bromo-3-[(3R,5S)-4-[[1-(3-bromo-4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]isochromen-1-one is C[C@@H]1CN(C(=O)c2cc3cc(Br)ccc3c(=O)o2)C[C@H](C)N1Cc1cn(-c2ccc(Cl)c(Br)c2)nn1.
What is the InChIKey of 6-bromo-3-[(3R,5S)-4-[[1-(3-bromo-4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]isochromen-1-one?
The InChIKey is LSTPRRCIWVMUQW-GASCZTMLSA-N. The full InChI is InChI=1S/C25H22Br2ClN5O3/c1-14-10-31(24(34)23-8-16-7-17(26)3-5-20(16)25(35)36-23)11-15(2)32(14)12-18-13-33(30-29-18)19-4-6-22(28)21(27)9-19/h3-9,13-15H,10-12H2,1-2H3/t14-,15+.
What are the key properties of 6-bromo-3-[(3R,5S)-4-[[1-(3-bromo-4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]isochromen-1-one?
6-bromo-3-[(3R,5S)-4-[[1-(3-bromo-4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]isochromen-1-one has a molecular weight of 635.74 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3R,5S)-4-[[1-(3-bromo-4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]isochromen-1-one is sourced from PubChem (CID 166347505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).