(1S,7S)-4-(4-bromo-3-chlorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

C16H13BrClNO3 — CID 91563166

IUPAC(1S,7S)-4-(4-bromo-3-chlorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESO=C1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2ccc(Br)c(Cl)c2)c1O
InChIInChI=1S/C16H13BrClNO3/c17-10-4-2-8(6-11(10)18)19-15(21)13-7-1-3-9(12(20)5-7)14(13)16(19)22/h2,4,6-7,9,21-22H,1,3,5H2/t7-,9+/m0/s1
InChIKeyDVHOMHOAASMBDB-IONNQARKSA-N
MW382.64 g/mol
LogP4.24
Rot. Bonds1

About (1S,7S)-4-(4-bromo-3-chlorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

(1S,7S)-4-(4-bromo-3-chlorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (PubChem CID 91563166) has the molecular formula C16H13BrClNO3 and a molecular weight of 382.64 g/mol. Its IUPAC name is (1S,7S)-4-(4-bromo-3-chlorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.

Molecular Properties

Compound Name(1S,7S)-4-(4-bromo-3-chlorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
PubChem CID91563166
Molecular FormulaC16H13BrClNO3
Molecular Weight382.64 g/mol
Exact Mass380.98
IUPAC Name(1S,7S)-4-(4-bromo-3-chlorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESO=C1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2ccc(Br)c(Cl)c2)c1O
InChIInChI=1S/C16H13BrClNO3/c17-10-4-2-8(6-11(10)18)19-15(21)13-7-1-3-9(12(20)5-7)14(13)16(19)22/h2,4,6-7,9,21-22H,1,3,5H2/t7-,9+/m0/s1
InChIKeyDVHOMHOAASMBDB-IONNQARKSA-N
XLogP4.24
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.64
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 91076925
(1S,7S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
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1-(4-bromo-3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
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2-(4-bromo-3-chlorophenyl)cyclopentan-1-one
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(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-(4-bromo-3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124717766
(1R,7R,8R)-4-(4-bromo-3-methylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-4-(4-bromo-3-chlorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The IUPAC name of (1S,7S)-4-(4-bromo-3-chlorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (CID 91563166) is (1S,7S)-4-(4-bromo-3-chlorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.
What is the SMILES notation for (1S,7S)-4-(4-bromo-3-chlorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The canonical SMILES for (1S,7S)-4-(4-bromo-3-chlorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is O=C1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2ccc(Br)c(Cl)c2)c1O.
What is the InChIKey of (1S,7S)-4-(4-bromo-3-chlorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The InChIKey is DVHOMHOAASMBDB-IONNQARKSA-N. The full InChI is InChI=1S/C16H13BrClNO3/c17-10-4-2-8(6-11(10)18)19-15(21)13-7-1-3-9(12(20)5-7)14(13)16(19)22/h2,4,6-7,9,21-22H,1,3,5H2/t7-,9+/m0/s1.
What are the key properties of (1S,7S)-4-(4-bromo-3-chlorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
(1S,7S)-4-(4-bromo-3-chlorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one has a molecular weight of 382.64 g/mol, XLogP of 4.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-4-(4-bromo-3-chlorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is sourced from PubChem (CID 91563166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).