4-([1,3]dioxolo[4,5-g]quinolin-8-yl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepin-5-one

C20H16N4O5 — CID 11025603

IUPAC4-([1,3]dioxolo[4,5-g]quinolin-8-yl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCN1CCN(c2ccnc3cc4c(cc23)OCO4)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H16N4O5/c1-22-6-7-23(20(25)14-8-12(24(26)27)2-3-16(14)22)17-4-5-21-15-10-19-18(9-13(15)17)28-11-29-19/h2-5,8-10H,6-7,11H2,1H3
InChIKeyPIUZAOVTEPYPFE-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.97
Rot. Bonds2

About 4-([1,3]dioxolo[4,5-g]quinolin-8-yl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepin-5-one

4-([1,3]dioxolo[4,5-g]quinolin-8-yl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepin-5-one (PubChem CID 11025603) has the molecular formula C20H16N4O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is 4-([1,3]dioxolo[4,5-g]quinolin-8-yl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name4-([1,3]dioxolo[4,5-g]quinolin-8-yl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepin-5-one
PubChem CID11025603
Molecular FormulaC20H16N4O5
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name4-([1,3]dioxolo[4,5-g]quinolin-8-yl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCN1CCN(c2ccnc3cc4c(cc23)OCO4)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H16N4O5/c1-22-6-7-23(20(25)14-8-12(24(26)27)2-3-16(14)22)17-4-5-21-15-10-19-18(9-13(15)17)28-11-29-19/h2-5,8-10H,6-7,11H2,1H3
InChIKeyPIUZAOVTEPYPFE-UHFFFAOYSA-N
XLogP2.97
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-([1,3]dioxolo[4,5-g]quinolin-8-yl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepin-5-one?
The IUPAC name of 4-([1,3]dioxolo[4,5-g]quinolin-8-yl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepin-5-one (CID 11025603) is 4-([1,3]dioxolo[4,5-g]quinolin-8-yl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 4-([1,3]dioxolo[4,5-g]quinolin-8-yl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 4-([1,3]dioxolo[4,5-g]quinolin-8-yl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepin-5-one is CN1CCN(c2ccnc3cc4c(cc23)OCO4)C(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-([1,3]dioxolo[4,5-g]quinolin-8-yl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepin-5-one?
The InChIKey is PIUZAOVTEPYPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5/c1-22-6-7-23(20(25)14-8-12(24(26)27)2-3-16(14)22)17-4-5-21-15-10-19-18(9-13(15)17)28-11-29-19/h2-5,8-10H,6-7,11H2,1H3.
What are the key properties of 4-([1,3]dioxolo[4,5-g]quinolin-8-yl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepin-5-one?
4-([1,3]dioxolo[4,5-g]quinolin-8-yl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepin-5-one has a molecular weight of 392.37 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1,3]dioxolo[4,5-g]quinolin-8-yl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 11025603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).