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

C26H24N2O3 — CID 3075236

IUPAC(3-amino-8-benzyl-12,12-dimethyl-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(Cc3ccccc3)nc3oc(C(=O)c4ccccc4)c(N)c23)CO1
InChIInChI=1S/C26H24N2O3/c1-26(2)14-18-19(15-30-26)20(13-16-9-5-3-6-10-16)28-25-21(18)22(27)24(31-25)23(29)17-11-7-4-8-12-17/h3-12H,13-15,27H2,1-2H3
InChIKeyILKIRLCITOVVQK-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.08
Rot. Bonds4

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

(3-amino-8-benzyl-12,12-dimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone (PubChem CID 3075236) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (3-amino-8-benzyl-12,12-dimethyl-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-8-benzyl-12,12-dimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone
PubChem CID3075236
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name(3-amino-8-benzyl-12,12-dimethyl-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(Cc3ccccc3)nc3oc(C(=O)c4ccccc4)c(N)c23)CO1
InChIInChI=1S/C26H24N2O3/c1-26(2)14-18-19(15-30-26)20(13-16-9-5-3-6-10-16)28-25-21(18)22(27)24(31-25)23(29)17-11-7-4-8-12-17/h3-12H,13-15,27H2,1-2H3
InChIKeyILKIRLCITOVVQK-UHFFFAOYSA-N
XLogP5.08
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-amino-8-benzyl-12,12-dimethyl-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-8-benzyl-12,12-dimethyl-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-8-benzyl-12,12-dimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone (CID 3075236) is (3-amino-8-benzyl-12,12-dimethyl-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-8-benzyl-12,12-dimethyl-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-8-benzyl-12,12-dimethyl-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(Cc3ccccc3)nc3oc(C(=O)c4ccccc4)c(N)c23)CO1.
What is the InChIKey of (3-amino-8-benzyl-12,12-dimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone?
The InChIKey is ILKIRLCITOVVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-26(2)14-18-19(15-30-26)20(13-16-9-5-3-6-10-16)28-25-21(18)22(27)24(31-25)23(29)17-11-7-4-8-12-17/h3-12H,13-15,27H2,1-2H3.
What are the key properties of (3-amino-8-benzyl-12,12-dimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone?
(3-amino-8-benzyl-12,12-dimethyl-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 412.49 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-8-benzyl-12,12-dimethyl-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 3075236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).