2-methoxy-4-nitro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide

C23H18N4O5 — CID 5279126

IUPAC2-methoxy-4-nitro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C23H18N4O5/c1-32-19-13-15(27(30)31)11-12-17(19)22(28)26-21-23(29)24-18-10-6-5-9-16(18)20(25-21)14-7-3-2-4-8-14/h2-13,21H,1H3,(H,24,29)(H,26,28)/t21-/m1/s1
InChIKeyOHRYEADYUNDADW-OAQYLSRUSA-N
MW430.42 g/mol
LogP3.15
Rot. Bonds5

About 2-methoxy-4-nitro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide

2-methoxy-4-nitro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide (PubChem CID 5279126) has the molecular formula C23H18N4O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is 2-methoxy-4-nitro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-4-nitro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
PubChem CID5279126
Molecular FormulaC23H18N4O5
Molecular Weight430.42 g/mol
Exact Mass430.13
IUPAC Name2-methoxy-4-nitro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C23H18N4O5/c1-32-19-13-15(27(30)31)11-12-17(19)22(28)26-21-23(29)24-18-10-6-5-9-16(18)20(25-21)14-7-3-2-4-8-14/h2-13,21H,1H3,(H,24,29)(H,26,28)/t21-/m1/s1
InChIKeyOHRYEADYUNDADW-OAQYLSRUSA-N
XLogP3.15
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-methoxy-4-nitro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide?
The IUPAC name of 2-methoxy-4-nitro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide (CID 5279126) is 2-methoxy-4-nitro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide.
What is the SMILES notation for 2-methoxy-4-nitro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide?
The canonical SMILES for 2-methoxy-4-nitro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide is COc1cc([N+](=O)[O-])ccc1C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of 2-methoxy-4-nitro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide?
The InChIKey is OHRYEADYUNDADW-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18N4O5/c1-32-19-13-15(27(30)31)11-12-17(19)22(28)26-21-23(29)24-18-10-6-5-9-16(18)20(25-21)14-7-3-2-4-8-14/h2-13,21H,1H3,(H,24,29)(H,26,28)/t21-/m1/s1.
What are the key properties of 2-methoxy-4-nitro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide?
2-methoxy-4-nitro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide has a molecular weight of 430.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide is sourced from PubChem (CID 5279126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).