1-[3-[7-chloro-5-(2-fluorophenyl)-4-oxido-3H-1,4-benzodiazepin-4-ium-2-yl]morpholin-4-yl]-N-methoxymethanimine

C21H20ClFN4O3 — CID 88773538

IUPAC1-[3-[7-chloro-5-(2-fluorophenyl)-4-oxido-3H-1,4-benzodiazepin-4-ium-2-yl]morpholin-4-yl]-N-methoxymethanimine
SMILESCON=CN1CCOCC1C1=Nc2ccc(Cl)cc2C(c2ccccc2F)=[N+]([O-])C1
InChIInChI=1S/C21H20ClFN4O3/c1-29-24-13-26-8-9-30-12-20(26)19-11-27(28)21(15-4-2-3-5-17(15)23)16-10-14(22)6-7-18(16)25-19/h2-7,10,13,20H,8-9,11-12H2,1H3
InChIKeyNIEOAWYTVIHROJ-UHFFFAOYSA-N
MW430.87 g/mol
LogP3.20
Rot. Bonds4

About 1-[3-[7-chloro-5-(2-fluorophenyl)-4-oxido-3H-1,4-benzodiazepin-4-ium-2-yl]morpholin-4-yl]-N-methoxymethanimine

1-[3-[7-chloro-5-(2-fluorophenyl)-4-oxido-3H-1,4-benzodiazepin-4-ium-2-yl]morpholin-4-yl]-N-methoxymethanimine (PubChem CID 88773538) has the molecular formula C21H20ClFN4O3 and a molecular weight of 430.87 g/mol. Its IUPAC name is 1-[3-[7-chloro-5-(2-fluorophenyl)-4-oxido-3H-1,4-benzodiazepin-4-ium-2-yl]morpholin-4-yl]-N-methoxymethanimine.

Molecular Properties

Compound Name1-[3-[7-chloro-5-(2-fluorophenyl)-4-oxido-3H-1,4-benzodiazepin-4-ium-2-yl]morpholin-4-yl]-N-methoxymethanimine
PubChem CID88773538
Molecular FormulaC21H20ClFN4O3
Molecular Weight430.87 g/mol
Exact Mass430.12
IUPAC Name1-[3-[7-chloro-5-(2-fluorophenyl)-4-oxido-3H-1,4-benzodiazepin-4-ium-2-yl]morpholin-4-yl]-N-methoxymethanimine
SMILESCON=CN1CCOCC1C1=Nc2ccc(Cl)cc2C(c2ccccc2F)=[N+]([O-])C1
InChIInChI=1S/C21H20ClFN4O3/c1-29-24-13-26-8-9-30-12-20(26)19-11-27(28)21(15-4-2-3-5-17(15)23)16-10-14(22)6-7-18(16)25-19/h2-7,10,13,20H,8-9,11-12H2,1H3
InChIKeyNIEOAWYTVIHROJ-UHFFFAOYSA-N
XLogP3.20
TPSA72.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-chloro-5-(2-fluorophenyl)-4-oxido-3H-1,4-benzodiazepin-4-ium-2-yl]morpholin-4-yl]-N-methoxymethanimine?
The IUPAC name of 1-[3-[7-chloro-5-(2-fluorophenyl)-4-oxido-3H-1,4-benzodiazepin-4-ium-2-yl]morpholin-4-yl]-N-methoxymethanimine (CID 88773538) is 1-[3-[7-chloro-5-(2-fluorophenyl)-4-oxido-3H-1,4-benzodiazepin-4-ium-2-yl]morpholin-4-yl]-N-methoxymethanimine.
What is the SMILES notation for 1-[3-[7-chloro-5-(2-fluorophenyl)-4-oxido-3H-1,4-benzodiazepin-4-ium-2-yl]morpholin-4-yl]-N-methoxymethanimine?
The canonical SMILES for 1-[3-[7-chloro-5-(2-fluorophenyl)-4-oxido-3H-1,4-benzodiazepin-4-ium-2-yl]morpholin-4-yl]-N-methoxymethanimine is CON=CN1CCOCC1C1=Nc2ccc(Cl)cc2C(c2ccccc2F)=[N+]([O-])C1.
What is the InChIKey of 1-[3-[7-chloro-5-(2-fluorophenyl)-4-oxido-3H-1,4-benzodiazepin-4-ium-2-yl]morpholin-4-yl]-N-methoxymethanimine?
The InChIKey is NIEOAWYTVIHROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3/c1-29-24-13-26-8-9-30-12-20(26)19-11-27(28)21(15-4-2-3-5-17(15)23)16-10-14(22)6-7-18(16)25-19/h2-7,10,13,20H,8-9,11-12H2,1H3.
What are the key properties of 1-[3-[7-chloro-5-(2-fluorophenyl)-4-oxido-3H-1,4-benzodiazepin-4-ium-2-yl]morpholin-4-yl]-N-methoxymethanimine?
1-[3-[7-chloro-5-(2-fluorophenyl)-4-oxido-3H-1,4-benzodiazepin-4-ium-2-yl]morpholin-4-yl]-N-methoxymethanimine has a molecular weight of 430.87 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-chloro-5-(2-fluorophenyl)-4-oxido-3H-1,4-benzodiazepin-4-ium-2-yl]morpholin-4-yl]-N-methoxymethanimine is sourced from PubChem (CID 88773538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).