(5,7-dibromoquinolin-8-yl) (1S,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

C20H17Br2NO4 — CID 27307308

IUPAC(5,7-dibromoquinolin-8-yl) (1S,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C(=O)Oc3c(Br)cc(Br)c4cccnc34)CC[C@]1(C)C(=O)C2=O
InChIInChI=1S/C20H17Br2NO4/c1-18(2)19(3)6-7-20(18,16(25)15(19)24)17(26)27-14-12(22)9-11(21)10-5-4-8-23-13(10)14/h4-5,8-9H,6-7H2,1-3H3/t19-,20+/m1/s1
InChIKeyURUNJFKMGKZHIQ-UXHICEINSA-N
MW495.17 g/mol
LogP4.63
Rot. Bonds2

About (5,7-dibromoquinolin-8-yl) (1S,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

(5,7-dibromoquinolin-8-yl) (1S,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 27307308) has the molecular formula C20H17Br2NO4 and a molecular weight of 495.17 g/mol. Its IUPAC name is (5,7-dibromoquinolin-8-yl) (1S,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(5,7-dibromoquinolin-8-yl) (1S,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID27307308
Molecular FormulaC20H17Br2NO4
Molecular Weight495.17 g/mol
Exact Mass492.95
IUPAC Name(5,7-dibromoquinolin-8-yl) (1S,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C(=O)Oc3c(Br)cc(Br)c4cccnc34)CC[C@]1(C)C(=O)C2=O
InChIInChI=1S/C20H17Br2NO4/c1-18(2)19(3)6-7-20(18,16(25)15(19)24)17(26)27-14-12(22)9-11(21)10-5-4-8-23-13(10)14/h4-5,8-9H,6-7H2,1-3H3/t19-,20+/m1/s1
InChIKeyURUNJFKMGKZHIQ-UXHICEINSA-N
XLogP4.63
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.17
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,7-dibromoquinolin-8-yl) (1S,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (5,7-dibromoquinolin-8-yl) (1S,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (CID 27307308) is (5,7-dibromoquinolin-8-yl) (1S,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (5,7-dibromoquinolin-8-yl) (1S,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (5,7-dibromoquinolin-8-yl) (1S,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate is CC1(C)[C@@]2(C(=O)Oc3c(Br)cc(Br)c4cccnc34)CC[C@]1(C)C(=O)C2=O.
What is the InChIKey of (5,7-dibromoquinolin-8-yl) (1S,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is URUNJFKMGKZHIQ-UXHICEINSA-N. The full InChI is InChI=1S/C20H17Br2NO4/c1-18(2)19(3)6-7-20(18,16(25)15(19)24)17(26)27-14-12(22)9-11(21)10-5-4-8-23-13(10)14/h4-5,8-9H,6-7H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of (5,7-dibromoquinolin-8-yl) (1S,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
(5,7-dibromoquinolin-8-yl) (1S,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 495.17 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dibromoquinolin-8-yl) (1S,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 27307308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).