(7S)-N-[(3-bromo-4-hydroxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C16H14BrNO2 — CID 129358444

IUPAC(7S)-N-[(3-bromo-4-hydroxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(NCc1ccc(O)c(Br)c1)[C@H]1Cc2ccccc21
InChIInChI=1S/C16H14BrNO2/c17-14-7-10(5-6-15(14)19)9-18-16(20)13-8-11-3-1-2-4-12(11)13/h1-7,13,19H,8-9H2,(H,18,20)/t13-/m0/s1
InChIKeyKWOGCFLZFSYCCQ-ZDUSSCGKSA-N
MW332.20 g/mol
LogP3.11
Rot. Bonds3

About (7S)-N-[(3-bromo-4-hydroxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

(7S)-N-[(3-bromo-4-hydroxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 129358444) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is (7S)-N-[(3-bromo-4-hydroxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(3-bromo-4-hydroxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID129358444
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name(7S)-N-[(3-bromo-4-hydroxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(NCc1ccc(O)c(Br)c1)[C@H]1Cc2ccccc21
InChIInChI=1S/C16H14BrNO2/c17-14-7-10(5-6-15(14)19)9-18-16(20)13-8-11-3-1-2-4-12(11)13/h1-7,13,19H,8-9H2,(H,18,20)/t13-/m0/s1
InChIKeyKWOGCFLZFSYCCQ-ZDUSSCGKSA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(3-bromo-4-hydroxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of (7S)-N-[(3-bromo-4-hydroxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 129358444) is (7S)-N-[(3-bromo-4-hydroxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for (7S)-N-[(3-bromo-4-hydroxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for (7S)-N-[(3-bromo-4-hydroxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is O=C(NCc1ccc(O)c(Br)c1)[C@H]1Cc2ccccc21.
What is the InChIKey of (7S)-N-[(3-bromo-4-hydroxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is KWOGCFLZFSYCCQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14BrNO2/c17-14-7-10(5-6-15(14)19)9-18-16(20)13-8-11-3-1-2-4-12(11)13/h1-7,13,19H,8-9H2,(H,18,20)/t13-/m0/s1.
What are the key properties of (7S)-N-[(3-bromo-4-hydroxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
(7S)-N-[(3-bromo-4-hydroxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 332.20 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(3-bromo-4-hydroxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 129358444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).