1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one

C23H24N4O4 — CID 166626978

IUPAC1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCC1CCCCN1C(=O)CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H24N4O4/c1-16-7-5-6-12-25(16)22(29)15-26-20-11-10-18(27(30)31)13-19(20)23(24-14-21(26)28)17-8-3-2-4-9-17/h2-4,8-11,13,16H,5-7,12,14-15H2,1H3
InChIKeyKRZAOSOPWPCGLI-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.18
Rot. Bonds4

About 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one

1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 166626978) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID166626978
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCC1CCCCN1C(=O)CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H24N4O4/c1-16-7-5-6-12-25(16)22(29)15-26-20-11-10-18(27(30)31)13-19(20)23(24-14-21(26)28)17-8-3-2-4-9-17/h2-4,8-11,13,16H,5-7,12,14-15H2,1H3
InChIKeyKRZAOSOPWPCGLI-UHFFFAOYSA-N
XLogP3.18
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 166626978) is 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one is CC1CCCCN1C(=O)CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is KRZAOSOPWPCGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-16-7-5-6-12-25(16)22(29)15-26-20-11-10-18(27(30)31)13-19(20)23(24-14-21(26)28)17-8-3-2-4-9-17/h2-4,8-11,13,16H,5-7,12,14-15H2,1H3.
What are the key properties of 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 420.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 166626978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).