[2-(3-bromophenyl)-2-methylcyclopropyl]-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone

C20H20BrN3O — CID 154854698

IUPAC[2-(3-bromophenyl)-2-methylcyclopropyl]-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
SMILESCC1(c2cccc(Br)c2)CC1C(=O)N1C2CCC1c1cncnc1C2
InChIInChI=1S/C20H20BrN3O/c1-20(12-3-2-4-13(21)7-12)9-16(20)19(25)24-14-5-6-18(24)15-10-22-11-23-17(15)8-14/h2-4,7,10-11,14,16,18H,5-6,8-9H2,1H3
InChIKeyPPQUGIASRKUERG-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.81
Rot. Bonds2

About [2-(3-bromophenyl)-2-methylcyclopropyl]-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone

[2-(3-bromophenyl)-2-methylcyclopropyl]-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone (PubChem CID 154854698) has the molecular formula C20H20BrN3O and a molecular weight of 398.30 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-methylcyclopropyl]-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-methylcyclopropyl]-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
PubChem CID154854698
Molecular FormulaC20H20BrN3O
Molecular Weight398.30 g/mol
Exact Mass397.08
IUPAC Name[2-(3-bromophenyl)-2-methylcyclopropyl]-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
SMILESCC1(c2cccc(Br)c2)CC1C(=O)N1C2CCC1c1cncnc1C2
InChIInChI=1S/C20H20BrN3O/c1-20(12-3-2-4-13(21)7-12)9-16(20)19(25)24-14-5-6-18(24)15-10-22-11-23-17(15)8-14/h2-4,7,10-11,14,16,18H,5-6,8-9H2,1H3
InChIKeyPPQUGIASRKUERG-UHFFFAOYSA-N
XLogP3.81
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-methylcyclopropyl]-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
The IUPAC name of [2-(3-bromophenyl)-2-methylcyclopropyl]-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone (CID 154854698) is [2-(3-bromophenyl)-2-methylcyclopropyl]-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone.
What is the SMILES notation for [2-(3-bromophenyl)-2-methylcyclopropyl]-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
The canonical SMILES for [2-(3-bromophenyl)-2-methylcyclopropyl]-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone is CC1(c2cccc(Br)c2)CC1C(=O)N1C2CCC1c1cncnc1C2.
What is the InChIKey of [2-(3-bromophenyl)-2-methylcyclopropyl]-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
The InChIKey is PPQUGIASRKUERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O/c1-20(12-3-2-4-13(21)7-12)9-16(20)19(25)24-14-5-6-18(24)15-10-22-11-23-17(15)8-14/h2-4,7,10-11,14,16,18H,5-6,8-9H2,1H3.
What are the key properties of [2-(3-bromophenyl)-2-methylcyclopropyl]-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
[2-(3-bromophenyl)-2-methylcyclopropyl]-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone has a molecular weight of 398.30 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-methylcyclopropyl]-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone is sourced from PubChem (CID 154854698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).