7-chloro-N-ethyl-5-(2-fluorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepine-1-carboxamide

C17H14ClFN4O2 — CID 110180901

IUPAC7-chloro-N-ethyl-5-(2-fluorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepine-1-carboxamide
SMILESCCNC(=O)N1C(=O)CN=C(c2ccccc2F)c2nc(Cl)ccc21
InChIInChI=1S/C17H14ClFN4O2/c1-2-20-17(25)23-12-7-8-13(18)22-16(12)15(21-9-14(23)24)10-5-3-4-6-11(10)19/h3-8H,2,9H2,1H3,(H,20,25)
InChIKeyWPGNBEJZMGOKBH-UHFFFAOYSA-N
MW360.78 g/mol
LogP2.79
Rot. Bonds2

About 7-chloro-N-ethyl-5-(2-fluorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepine-1-carboxamide

7-chloro-N-ethyl-5-(2-fluorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepine-1-carboxamide (PubChem CID 110180901) has the molecular formula C17H14ClFN4O2 and a molecular weight of 360.78 g/mol. Its IUPAC name is 7-chloro-N-ethyl-5-(2-fluorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepine-1-carboxamide.

Molecular Properties

Compound Name7-chloro-N-ethyl-5-(2-fluorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepine-1-carboxamide
PubChem CID110180901
Molecular FormulaC17H14ClFN4O2
Molecular Weight360.78 g/mol
Exact Mass360.08
IUPAC Name7-chloro-N-ethyl-5-(2-fluorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepine-1-carboxamide
SMILESCCNC(=O)N1C(=O)CN=C(c2ccccc2F)c2nc(Cl)ccc21
InChIInChI=1S/C17H14ClFN4O2/c1-2-20-17(25)23-12-7-8-13(18)22-16(12)15(21-9-14(23)24)10-5-3-4-6-11(10)19/h3-8H,2,9H2,1H3,(H,20,25)
InChIKeyWPGNBEJZMGOKBH-UHFFFAOYSA-N
XLogP2.79
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-chloro-5-(2-chlorophenyl)-1-(methoxymethyl)-3H-pyrido[3,2-e][1,4]diazepin-2-one
CID 110181173
1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 154087652
7-chloro-5-(2-chlorophenyl)-1-prop-2-ynyl-3H-pyrido[3,2-e][1,4]diazepin-2-one
CID 110181149
7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate
CID 142028881
4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid
CID 21024978
2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide
CID 3637319
7-chloro-1-(2-(18F)fluoro-2,2-difluoroethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 10317038
1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea
CID 3058265
2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide
CID 154414434
methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate
CID 54545105
7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one
CID 21450706
1-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]ethyl]-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 71316795

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-ethyl-5-(2-fluorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepine-1-carboxamide?
The IUPAC name of 7-chloro-N-ethyl-5-(2-fluorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepine-1-carboxamide (CID 110180901) is 7-chloro-N-ethyl-5-(2-fluorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepine-1-carboxamide.
What is the SMILES notation for 7-chloro-N-ethyl-5-(2-fluorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepine-1-carboxamide?
The canonical SMILES for 7-chloro-N-ethyl-5-(2-fluorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepine-1-carboxamide is CCNC(=O)N1C(=O)CN=C(c2ccccc2F)c2nc(Cl)ccc21.
What is the InChIKey of 7-chloro-N-ethyl-5-(2-fluorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepine-1-carboxamide?
The InChIKey is WPGNBEJZMGOKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O2/c1-2-20-17(25)23-12-7-8-13(18)22-16(12)15(21-9-14(23)24)10-5-3-4-6-11(10)19/h3-8H,2,9H2,1H3,(H,20,25).
What are the key properties of 7-chloro-N-ethyl-5-(2-fluorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepine-1-carboxamide?
7-chloro-N-ethyl-5-(2-fluorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepine-1-carboxamide has a molecular weight of 360.78 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-ethyl-5-(2-fluorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 110180901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).