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

C21H21N3O4 — CID 19040723

IUPACN-[4-(7-formyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=NN(C=O)C(C)Cc3cc4c(cc32)COO4)cc1
InChIInChI=1S/C21H21N3O4/c1-3-20(26)22-17-6-4-14(5-7-17)21-18-9-16-11-27-28-19(16)10-15(18)8-13(2)24(12-25)23-21/h4-7,9-10,12-13H,3,8,11H2,1-2H3,(H,22,26)
InChIKeyPHJDNFYDRTXBHZ-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.01
Rot. Bonds4

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

N-[4-(7-formyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide (PubChem CID 19040723) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[4-(7-formyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-(7-formyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide
PubChem CID19040723
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-[4-(7-formyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=NN(C=O)C(C)Cc3cc4c(cc32)COO4)cc1
InChIInChI=1S/C21H21N3O4/c1-3-20(26)22-17-6-4-14(5-7-17)21-18-9-16-11-27-28-19(16)10-15(18)8-13(2)24(12-25)23-21/h4-7,9-10,12-13H,3,8,11H2,1-2H3,(H,22,26)
InChIKeyPHJDNFYDRTXBHZ-UHFFFAOYSA-N
XLogP3.01
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(7-formyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide?
The IUPAC name of N-[4-(7-formyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide (CID 19040723) is N-[4-(7-formyl-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-formyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide?
The canonical SMILES for N-[4-(7-formyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide is CCC(=O)Nc1ccc(C2=NN(C=O)C(C)Cc3cc4c(cc32)COO4)cc1.
What is the InChIKey of N-[4-(7-formyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide?
The InChIKey is PHJDNFYDRTXBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-20(26)22-17-6-4-14(5-7-17)21-18-9-16-11-27-28-19(16)10-15(18)8-13(2)24(12-25)23-21/h4-7,9-10,12-13H,3,8,11H2,1-2H3,(H,22,26).
What are the key properties of N-[4-(7-formyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide?
N-[4-(7-formyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide has a molecular weight of 379.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-formyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]propanamide is sourced from PubChem (CID 19040723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).