(3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone

C20H19BrN2O3 — CID 657892

IUPAC(3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone
SMILESCc1nc2oc(C(=O)c3ccc(Br)cc3)c(N)c2c2c1COC(C)(C)C2
InChIInChI=1S/C20H19BrN2O3/c1-10-14-9-25-20(2,3)8-13(14)15-16(22)18(26-19(15)23-10)17(24)11-4-6-12(21)7-5-11/h4-7H,8-9,22H2,1-3H3
InChIKeyIXYBBSZDBKTHRH-UHFFFAOYSA-N
MW415.29 g/mol
LogP4.56
Rot. Bonds2

About (3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone

(3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone (PubChem CID 657892) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is (3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone.

Molecular Properties

Compound Name(3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone
PubChem CID657892
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Name(3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone
SMILESCc1nc2oc(C(=O)c3ccc(Br)cc3)c(N)c2c2c1COC(C)(C)C2
InChIInChI=1S/C20H19BrN2O3/c1-10-14-9-25-20(2,3)8-13(14)15-16(22)18(26-19(15)23-10)17(24)11-4-6-12(21)7-5-11/h4-7H,8-9,22H2,1-3H3
InChIKeyIXYBBSZDBKTHRH-UHFFFAOYSA-N
XLogP4.56
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone?
The IUPAC name of (3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone (CID 657892) is (3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone.
What is the SMILES notation for (3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone?
The canonical SMILES for (3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone is Cc1nc2oc(C(=O)c3ccc(Br)cc3)c(N)c2c2c1COC(C)(C)C2.
What is the InChIKey of (3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone?
The InChIKey is IXYBBSZDBKTHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-10-14-9-25-20(2,3)8-13(14)15-16(22)18(26-19(15)23-10)17(24)11-4-6-12(21)7-5-11/h4-7H,8-9,22H2,1-3H3.
What are the key properties of (3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone?
(3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone has a molecular weight of 415.29 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone is sourced from PubChem (CID 657892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).