Acetamide, N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-2-amino-, monohydrochloride

C21H23ClN4O4 — CID 3075241

IUPACN-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2-aminoacetamide;hydrochloride
SMILESCC1CC2=CC3=C(C=C2C(=NN1C(=O)C)C4=CC=C(C=C4)NC(=O)CN)OCO3.Cl
InChIInChI=1S/C21H22N4O4.ClH/c1-12-7-15-8-18-19(29-11-28-18)9-17(15)21(24-25(12)13(2)26)14-3-5-16(6-4-14)23-20(27)10-22;/h3-6,8-9,12H,7,10-11,22H2,1-2H3,(H,23,27);1H
InChIKeyPOJYRILSMUNSLK-UHFFFAOYSA-N
MW430.90 g/mol
LogP—
Rot. Bonds3

About Acetamide, N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-2-amino-, monohydrochloride

Acetamide, N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-2-amino-, monohydrochloride (PubChem CID 3075241) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.90 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]-2-aminoacetamide;hydrochloride.

Molecular Properties

Compound NameAcetamide, N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-2-amino-, monohydrochloride
PubChem CID3075241
Molecular FormulaC21H23ClN4O4
Molecular Weight430.90 g/mol
Exact Mass430.14
IUPAC NameN-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2-aminoacetamide;hydrochloride
SMILESCC1CC2=CC3=C(C=C2C(=NN1C(=O)C)C4=CC=C(C=C4)NC(=O)CN)OCO3.Cl
InChIInChI=1S/C21H22N4O4.ClH/c1-12-7-15-8-18-19(29-11-28-18)9-17(15)21(24-25(12)13(2)26)14-3-5-16(6-4-14)23-20(27)10-22;/h3-6,8-9,12H,7,10-11,22H2,1-2H3,(H,23,27);1H
InChIKeyPOJYRILSMUNSLK-UHFFFAOYSA-N
XLogP—
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity661

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Acetamide, N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-2-amino-, monohydrochloride?
The IUPAC name of Acetamide, N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-2-amino-, monohydrochloride (CID 3075241) is N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2-aminoacetamide;hydrochloride.
What is the SMILES notation for Acetamide, N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-2-amino-, monohydrochloride?
The canonical SMILES for Acetamide, N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-2-amino-, monohydrochloride is CC1CC2=CC3=C(C=C2C(=NN1C(=O)C)C4=CC=C(C=C4)NC(=O)CN)OCO3.Cl.
What is the InChIKey of Acetamide, N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-2-amino-, monohydrochloride?
The InChIKey is POJYRILSMUNSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4.ClH/c1-12-7-15-8-18-19(29-11-28-18)9-17(15)21(24-25(12)13(2)26)14-3-5-16(6-4-14)23-20(27)10-22;/h3-6,8-9,12H,7,10-11,22H2,1-2H3,(H,23,27);1H.
What are the key properties of Acetamide, N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-2-amino-, monohydrochloride?
Acetamide, N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-2-amino-, monohydrochloride has a molecular weight of 430.90 g/mol, XLogP of not available, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Acetamide, N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-2-amino-, monohydrochloride is sourced from PubChem (CID 3075241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).