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7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one

C21H25ClFN3O — CID 16080

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one
SMILESCCN(CC)CCN1C(=O)CNC(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C21H25ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13,21,24H,3-4,11-12,14H2,1-2H3
InChIKeyNDFYNPQEYIFWLP-UHFFFAOYSA-N
MW389.90 g/mol
LogP3.85
Rot. Bonds6

About 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one

7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one (PubChem CID 16080) has the molecular formula C21H25ClFN3O and a molecular weight of 389.90 g/mol. Its IUPAC name is 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one
PubChem CID16080
Molecular FormulaC21H25ClFN3O
Molecular Weight389.90 g/mol
Exact Mass389.17
IUPAC Name7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one
SMILESCCN(CC)CCN1C(=O)CNC(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C21H25ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13,21,24H,3-4,11-12,14H2,1-2H3
InChIKeyNDFYNPQEYIFWLP-UHFFFAOYSA-N
XLogP3.85
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one (CID 16080) is 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one is CCN(CC)CCN1C(=O)CNC(c2ccccc2F)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
The InChIKey is NDFYNPQEYIFWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13,21,24H,3-4,11-12,14H2,1-2H3.
What are the key properties of 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one has a molecular weight of 389.90 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 16080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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