(3-amino-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone

C25H22N2O3 — CID 3075235

IUPAC(3-amino-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone
SMILESCC1(C)Cc2c(c(-c3ccccc3)nc3oc(C(=O)c4ccccc4)c(N)c23)CO1
InChIInChI=1S/C25H22N2O3/c1-25(2)13-17-18(14-29-25)21(15-9-5-3-6-10-15)27-24-19(17)20(26)23(30-24)22(28)16-11-7-4-8-12-16/h3-12H,13-14,26H2,1-2H3
InChIKeyLAUASMWZTJVXSW-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.16
Rot. Bonds3

About (3-amino-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone

(3-amino-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone (PubChem CID 3075235) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (3-amino-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone.

Molecular Properties

Compound Name(3-amino-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone
PubChem CID3075235
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(3-amino-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone
SMILESCC1(C)Cc2c(c(-c3ccccc3)nc3oc(C(=O)c4ccccc4)c(N)c23)CO1
InChIInChI=1S/C25H22N2O3/c1-25(2)13-17-18(14-29-25)21(15-9-5-3-6-10-15)27-24-19(17)20(26)23(30-24)22(28)16-11-7-4-8-12-16/h3-12H,13-14,26H2,1-2H3
InChIKeyLAUASMWZTJVXSW-UHFFFAOYSA-N
XLogP5.16
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-amino-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-amino-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone?
The IUPAC name of (3-amino-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone (CID 3075235) is (3-amino-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone.
What is the SMILES notation for (3-amino-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone?
The canonical SMILES for (3-amino-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone is CC1(C)Cc2c(c(-c3ccccc3)nc3oc(C(=O)c4ccccc4)c(N)c23)CO1.
What is the InChIKey of (3-amino-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone?
The InChIKey is LAUASMWZTJVXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-25(2)13-17-18(14-29-25)21(15-9-5-3-6-10-15)27-24-19(17)20(26)23(30-24)22(28)16-11-7-4-8-12-16/h3-12H,13-14,26H2,1-2H3.
What are the key properties of (3-amino-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone?
(3-amino-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone has a molecular weight of 398.46 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone is sourced from PubChem (CID 3075235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).