N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]formamide

C20H19N3O4 — CID 3072684

IUPACN-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]formamide
SMILESCC(=O)N1N=C(c2ccc(NC=O)cc2)c2cc3c(cc2CC1C)OCO3
InChIInChI=1S/C20H19N3O4/c1-12-7-15-8-18-19(27-11-26-18)9-17(15)20(22-23(12)13(2)25)14-3-5-16(6-4-14)21-10-24/h3-6,8-10,12H,7,11H2,1-2H3,(H,21,24)
InChIKeyMDXZLKBLGBTWIR-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.53
Rot. Bonds3

About N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]formamide

N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]formamide (PubChem CID 3072684) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]formamide.

Molecular Properties

Compound NameN-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]formamide
PubChem CID3072684
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]formamide
SMILESCC(=O)N1N=C(c2ccc(NC=O)cc2)c2cc3c(cc2CC1C)OCO3
InChIInChI=1S/C20H19N3O4/c1-12-7-15-8-18-19(27-11-26-18)9-17(15)20(22-23(12)13(2)25)14-3-5-16(6-4-14)21-10-24/h3-6,8-10,12H,7,11H2,1-2H3,(H,21,24)
InChIKeyMDXZLKBLGBTWIR-UHFFFAOYSA-N
XLogP2.53
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]formamide?
The IUPAC name of N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]formamide (CID 3072684) is N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]formamide.
What is the SMILES notation for N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]formamide?
The canonical SMILES for N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]formamide is CC(=O)N1N=C(c2ccc(NC=O)cc2)c2cc3c(cc2CC1C)OCO3.
What is the InChIKey of N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]formamide?
The InChIKey is MDXZLKBLGBTWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12-7-15-8-18-19(27-11-26-18)9-17(15)20(22-23(12)13(2)25)14-3-5-16(6-4-14)21-10-24/h3-6,8-10,12H,7,11H2,1-2H3,(H,21,24).
What are the key properties of N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]formamide?
N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]formamide has a molecular weight of 365.39 g/mol, XLogP of 2.53, 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-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]formamide is sourced from PubChem (CID 3072684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).