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

C23H25N3O4 — CID 1090721

IUPAC(3-amino-12,12-dimethyl-8-morpholin-4-yl-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(N3CCOCC3)nc3oc(C(=O)c4ccccc4)c(N)c23)CO1
InChIInChI=1S/C23H25N3O4/c1-23(2)12-15-16(13-29-23)21(26-8-10-28-11-9-26)25-22-17(15)18(24)20(30-22)19(27)14-6-4-3-5-7-14/h3-7H,8-13,24H2,1-2H3
InChIKeyGLCYIUKGXZOQQQ-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.33
Rot. Bonds3

About (3-amino-12,12-dimethyl-8-morpholin-4-yl-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-morpholin-4-yl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone (PubChem CID 1090721) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (3-amino-12,12-dimethyl-8-morpholin-4-yl-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-morpholin-4-yl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone
PubChem CID1090721
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(3-amino-12,12-dimethyl-8-morpholin-4-yl-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(N3CCOCC3)nc3oc(C(=O)c4ccccc4)c(N)c23)CO1
InChIInChI=1S/C23H25N3O4/c1-23(2)12-15-16(13-29-23)21(26-8-10-28-11-9-26)25-22-17(15)18(24)20(30-22)19(27)14-6-4-3-5-7-14/h3-7H,8-13,24H2,1-2H3
InChIKeyGLCYIUKGXZOQQQ-UHFFFAOYSA-N
XLogP3.33
TPSA90.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3-amino-12,12-dimethyl-8-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone (CID 1090721) is (3-amino-12,12-dimethyl-8-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-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(N3CCOCC3)nc3oc(C(=O)c4ccccc4)c(N)c23)CO1.
What is the InChIKey of (3-amino-12,12-dimethyl-8-morpholin-4-yl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone?
The InChIKey is GLCYIUKGXZOQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-23(2)12-15-16(13-29-23)21(26-8-10-28-11-9-26)25-22-17(15)18(24)20(30-22)19(27)14-6-4-3-5-7-14/h3-7H,8-13,24H2,1-2H3.
What are the key properties of (3-amino-12,12-dimethyl-8-morpholin-4-yl-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-morpholin-4-yl-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 407.47 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-12,12-dimethyl-8-morpholin-4-yl-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 1090721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).