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

C25H31ClFN3O3 — CID 142028881

IUPAC7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate
SMILESCCC(=O)OC.CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C21H23ClFN3O.C4H8O2/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;1-3-4(5)6-2/h5-10,13H,3-4,11-12,14H2,1-2H3;3H2,1-2H3
InChIKeyPADBOGHNPGUUCC-UHFFFAOYSA-N
MW475.99 g/mol
LogP4.57
Rot. Bonds7

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

7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate (PubChem CID 142028881) has the molecular formula C25H31ClFN3O3 and a molecular weight of 475.99 g/mol. Its IUPAC name is 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate.

Molecular Properties

Compound Name7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate
PubChem CID142028881
Molecular FormulaC25H31ClFN3O3
Molecular Weight475.99 g/mol
Exact Mass475.20
IUPAC Name7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate
SMILESCCC(=O)OC.CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C21H23ClFN3O.C4H8O2/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;1-3-4(5)6-2/h5-10,13H,3-4,11-12,14H2,1-2H3;3H2,1-2H3
InChIKeyPADBOGHNPGUUCC-UHFFFAOYSA-N
XLogP4.57
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.99
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]ethyl]-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 71316795
4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid
CID 21024978
7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one
CID 21450706
7-chloro-1-(2-(18F)fluoro-2,2-difluoroethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 10317038
methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate
CID 54545105
3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid
CID 161129268
2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide
CID 3637319
7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride
CID 13988
7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 23018
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one
CID 146250156
2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)ethyl-trimethylazanium chloride
CID 175667528

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate?
The IUPAC name of 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate (CID 142028881) is 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate.
What is the SMILES notation for 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate?
The canonical SMILES for 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate is CCC(=O)OC.CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate?
The InChIKey is PADBOGHNPGUUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O.C4H8O2/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;1-3-4(5)6-2/h5-10,13H,3-4,11-12,14H2,1-2H3;3H2,1-2H3.
What are the key properties of 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate?
7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate has a molecular weight of 475.99 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate is sourced from PubChem (CID 142028881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).