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

C20H20N2O3 — CID 705157

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)-phenylmethanone
SMILESCc1nc2oc(C(=O)c3ccccc3)c(N)c2c2c1COC(C)(C)C2
InChIInChI=1S/C20H20N2O3/c1-11-14-10-24-20(2,3)9-13(14)15-16(21)18(25-19(15)22-11)17(23)12-7-5-4-6-8-12/h4-8H,9-10,21H2,1-3H3
InChIKeyQSFZMZFTAMVVPV-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.80
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)-phenylmethanone

(3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-phenylmethanone (PubChem CID 705157) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 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)-phenylmethanone.

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)-phenylmethanone
PubChem CID705157
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
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)-phenylmethanone
SMILESCc1nc2oc(C(=O)c3ccccc3)c(N)c2c2c1COC(C)(C)C2
InChIInChI=1S/C20H20N2O3/c1-11-14-10-24-20(2,3)9-13(14)15-16(21)18(25-19(15)22-11)17(23)12-7-5-4-6-8-12/h4-8H,9-10,21H2,1-3H3
InChIKeyQSFZMZFTAMVVPV-UHFFFAOYSA-N
XLogP3.80
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.80
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)-phenylmethanone 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 (3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-phenylmethanone?
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)-phenylmethanone (CID 705157) 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)-phenylmethanone.
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)-phenylmethanone?
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)-phenylmethanone is Cc1nc2oc(C(=O)c3ccccc3)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)-phenylmethanone?
The InChIKey is QSFZMZFTAMVVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-11-14-10-24-20(2,3)9-13(14)15-16(21)18(25-19(15)22-11)17(23)12-7-5-4-6-8-12/h4-8H,9-10,21H2,1-3H3.
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)-phenylmethanone?
(3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-phenylmethanone has a molecular weight of 336.39 g/mol, XLogP of 3.80, 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)-phenylmethanone is sourced from PubChem (CID 705157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).