N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide

C22H23N3O4 — CID 19040699

IUPACN-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=NN(C(C)=O)C(C)Cc3cc4c(cc32)COO4)cc1
InChIInChI=1S/C22H23N3O4/c1-4-21(27)23-18-7-5-15(6-8-18)22-19-10-17-12-28-29-20(17)11-16(19)9-13(2)25(24-22)14(3)26/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,23,27)
InChIKeyQNVOGDOXKIAYAL-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.40
Rot. Bonds3

About N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide

N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide (PubChem CID 19040699) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide
PubChem CID19040699
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=NN(C(C)=O)C(C)Cc3cc4c(cc32)COO4)cc1
InChIInChI=1S/C22H23N3O4/c1-4-21(27)23-18-7-5-15(6-8-18)22-19-10-17-12-28-29-20(17)11-16(19)9-13(2)25(24-22)14(3)26/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,23,27)
InChIKeyQNVOGDOXKIAYAL-UHFFFAOYSA-N
XLogP3.40
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide?
The IUPAC name of N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide (CID 19040699) is N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide.
What is the SMILES notation for N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide?
The canonical SMILES for N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide is CCC(=O)Nc1ccc(C2=NN(C(C)=O)C(C)Cc3cc4c(cc32)COO4)cc1.
What is the InChIKey of N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide?
The InChIKey is QNVOGDOXKIAYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-21(27)23-18-7-5-15(6-8-18)22-19-10-17-12-28-29-20(17)11-16(19)9-13(2)25(24-22)14(3)26/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,23,27).
What are the key properties of N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide?
N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide has a molecular weight of 393.44 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide is sourced from PubChem (CID 19040699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).