[4-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)-2-ethoxyphenyl] acetate

C25H28N2O4 — CID 2878777

IUPAC[4-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)-2-ethoxyphenyl] acetate
SMILESCCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O
InChIInChI=1S/C25H28N2O4/c1-5-30-22-12-16(10-11-21(22)31-15(2)28)24-23-19(13-25(3,4)14-20(23)29)26-17-8-6-7-9-18(17)27-24/h6-12,24,26-27H,5,13-14H2,1-4H3
InChIKeyDRGSEGANIJZNNN-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.23
Rot. Bonds4

About [4-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)-2-ethoxyphenyl] acetate

[4-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)-2-ethoxyphenyl] acetate (PubChem CID 2878777) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [4-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)-2-ethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)-2-ethoxyphenyl] acetate
PubChem CID2878777
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[4-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)-2-ethoxyphenyl] acetate
SMILESCCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O
InChIInChI=1S/C25H28N2O4/c1-5-30-22-12-16(10-11-21(22)31-15(2)28)24-23-19(13-25(3,4)14-20(23)29)26-17-8-6-7-9-18(17)27-24/h6-12,24,26-27H,5,13-14H2,1-4H3
InChIKeyDRGSEGANIJZNNN-UHFFFAOYSA-N
XLogP5.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)-2-ethoxyphenyl] acetate?
The IUPAC name of [4-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)-2-ethoxyphenyl] acetate (CID 2878777) is [4-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)-2-ethoxyphenyl] acetate.
What is the SMILES notation for [4-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)-2-ethoxyphenyl] acetate?
The canonical SMILES for [4-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)-2-ethoxyphenyl] acetate is CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O.
What is the InChIKey of [4-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)-2-ethoxyphenyl] acetate?
The InChIKey is DRGSEGANIJZNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-5-30-22-12-16(10-11-21(22)31-15(2)28)24-23-19(13-25(3,4)14-20(23)29)26-17-8-6-7-9-18(17)27-24/h6-12,24,26-27H,5,13-14H2,1-4H3.
What are the key properties of [4-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)-2-ethoxyphenyl] acetate?
[4-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)-2-ethoxyphenyl] acetate has a molecular weight of 420.51 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)-2-ethoxyphenyl] acetate is sourced from PubChem (CID 2878777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).