(2R,10S)-10-amino-2-(8-bromo-6-chloro-2H-chromen-3-yl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one

C20H17BrClN3O2 — CID 11561401

IUPAC(2R,10S)-10-amino-2-(8-bromo-6-chloro-2H-chromen-3-yl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
SMILESN[C@H]1CCN2c3c(cccc31)C(=O)N[C@H]2C1=Cc2cc(Cl)cc(Br)c2OC1
InChIInChI=1S/C20H17BrClN3O2/c21-15-8-12(22)7-10-6-11(9-27-18(10)15)19-24-20(26)14-3-1-2-13-16(23)4-5-25(19)17(13)14/h1-3,6-8,16,19H,4-5,9,23H2,(H,24,26)/t16-,19+/m0/s1
InChIKeyLVRTZCPLOOIFFE-QFBILLFUSA-N
MW446.73 g/mol
LogP3.86
Rot. Bonds1

About (2R,10S)-10-amino-2-(8-bromo-6-chloro-2H-chromen-3-yl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one

(2R,10S)-10-amino-2-(8-bromo-6-chloro-2H-chromen-3-yl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one (PubChem CID 11561401) has the molecular formula C20H17BrClN3O2 and a molecular weight of 446.73 g/mol. Its IUPAC name is (2R,10S)-10-amino-2-(8-bromo-6-chloro-2H-chromen-3-yl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one.

Molecular Properties

Compound Name(2R,10S)-10-amino-2-(8-bromo-6-chloro-2H-chromen-3-yl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
PubChem CID11561401
Molecular FormulaC20H17BrClN3O2
Molecular Weight446.73 g/mol
Exact Mass445.02
IUPAC Name(2R,10S)-10-amino-2-(8-bromo-6-chloro-2H-chromen-3-yl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
SMILESN[C@H]1CCN2c3c(cccc31)C(=O)N[C@H]2C1=Cc2cc(Cl)cc(Br)c2OC1
InChIInChI=1S/C20H17BrClN3O2/c21-15-8-12(22)7-10-6-11(9-27-18(10)15)19-24-20(26)14-3-1-2-13-16(23)4-5-25(19)17(13)14/h1-3,6-8,16,19H,4-5,9,23H2,(H,24,26)/t16-,19+/m0/s1
InChIKeyLVRTZCPLOOIFFE-QFBILLFUSA-N
XLogP3.86
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.73
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,10S)-10-amino-2-(8-bromo-6-chloro-2H-chromen-3-yl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,10S)-10-amino-2-(8-bromo-6-chloro-2H-chromen-3-yl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
The IUPAC name of (2R,10S)-10-amino-2-(8-bromo-6-chloro-2H-chromen-3-yl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one (CID 11561401) is (2R,10S)-10-amino-2-(8-bromo-6-chloro-2H-chromen-3-yl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one.
What is the SMILES notation for (2R,10S)-10-amino-2-(8-bromo-6-chloro-2H-chromen-3-yl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
The canonical SMILES for (2R,10S)-10-amino-2-(8-bromo-6-chloro-2H-chromen-3-yl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one is N[C@H]1CCN2c3c(cccc31)C(=O)N[C@H]2C1=Cc2cc(Cl)cc(Br)c2OC1.
What is the InChIKey of (2R,10S)-10-amino-2-(8-bromo-6-chloro-2H-chromen-3-yl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
The InChIKey is LVRTZCPLOOIFFE-QFBILLFUSA-N. The full InChI is InChI=1S/C20H17BrClN3O2/c21-15-8-12(22)7-10-6-11(9-27-18(10)15)19-24-20(26)14-3-1-2-13-16(23)4-5-25(19)17(13)14/h1-3,6-8,16,19H,4-5,9,23H2,(H,24,26)/t16-,19+/m0/s1.
What are the key properties of (2R,10S)-10-amino-2-(8-bromo-6-chloro-2H-chromen-3-yl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
(2R,10S)-10-amino-2-(8-bromo-6-chloro-2H-chromen-3-yl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one has a molecular weight of 446.73 g/mol, XLogP of 3.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10S)-10-amino-2-(8-bromo-6-chloro-2H-chromen-3-yl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one is sourced from PubChem (CID 11561401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).