4-[7,8-diethoxy-4-methyl-3-(1,2,4-oxadiazol-3-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline

C22H25N5O3 — CID 59829054

IUPAC4-[7,8-diethoxy-4-methyl-3-(1,2,4-oxadiazol-3-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(N)cc1)=NN(c1ncon1)C(C)C2
InChIInChI=1S/C22H25N5O3/c1-4-28-19-11-16-10-14(3)27(22-24-13-30-26-22)25-21(15-6-8-17(23)9-7-15)18(16)12-20(19)29-5-2/h6-9,11-14H,4-5,10,23H2,1-3H3
InChIKeyYKPZVDZZOBBIQO-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.65
Rot. Bonds6

About 4-[7,8-diethoxy-4-methyl-3-(1,2,4-oxadiazol-3-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline

4-[7,8-diethoxy-4-methyl-3-(1,2,4-oxadiazol-3-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline (PubChem CID 59829054) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[7,8-diethoxy-4-methyl-3-(1,2,4-oxadiazol-3-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline.

Molecular Properties

Compound Name4-[7,8-diethoxy-4-methyl-3-(1,2,4-oxadiazol-3-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline
PubChem CID59829054
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name4-[7,8-diethoxy-4-methyl-3-(1,2,4-oxadiazol-3-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(N)cc1)=NN(c1ncon1)C(C)C2
InChIInChI=1S/C22H25N5O3/c1-4-28-19-11-16-10-14(3)27(22-24-13-30-26-22)25-21(15-6-8-17(23)9-7-15)18(16)12-20(19)29-5-2/h6-9,11-14H,4-5,10,23H2,1-3H3
InChIKeyYKPZVDZZOBBIQO-UHFFFAOYSA-N
XLogP3.65
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7,8-diethoxy-4-methyl-3-(1,2,4-oxadiazol-3-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline?
The IUPAC name of 4-[7,8-diethoxy-4-methyl-3-(1,2,4-oxadiazol-3-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline (CID 59829054) is 4-[7,8-diethoxy-4-methyl-3-(1,2,4-oxadiazol-3-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline.
What is the SMILES notation for 4-[7,8-diethoxy-4-methyl-3-(1,2,4-oxadiazol-3-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline?
The canonical SMILES for 4-[7,8-diethoxy-4-methyl-3-(1,2,4-oxadiazol-3-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline is CCOc1cc2c(cc1OCC)C(c1ccc(N)cc1)=NN(c1ncon1)C(C)C2.
What is the InChIKey of 4-[7,8-diethoxy-4-methyl-3-(1,2,4-oxadiazol-3-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline?
The InChIKey is YKPZVDZZOBBIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-4-28-19-11-16-10-14(3)27(22-24-13-30-26-22)25-21(15-6-8-17(23)9-7-15)18(16)12-20(19)29-5-2/h6-9,11-14H,4-5,10,23H2,1-3H3.
What are the key properties of 4-[7,8-diethoxy-4-methyl-3-(1,2,4-oxadiazol-3-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline?
4-[7,8-diethoxy-4-methyl-3-(1,2,4-oxadiazol-3-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline has a molecular weight of 407.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,8-diethoxy-4-methyl-3-(1,2,4-oxadiazol-3-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline is sourced from PubChem (CID 59829054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).