N-[9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]ethanesulfonamide

C22H20F2N4O3S — CID 139484616

IUPACN-[9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc2c(cc1F)C(c1ccc(F)cc1)=NN(C)c1cc(=O)n(C)cc1-2
InChIInChI=1S/C22H20F2N4O3S/c1-4-32(30,31)26-19-10-15-16(9-18(19)24)22(13-5-7-14(23)8-6-13)25-28(3)20-11-21(29)27(2)12-17(15)20/h5-12,26H,4H2,1-3H3
InChIKeyVYFNTVSKIGDWOB-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.29
Rot. Bonds4

About N-[9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]ethanesulfonamide

N-[9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]ethanesulfonamide (PubChem CID 139484616) has the molecular formula C22H20F2N4O3S and a molecular weight of 458.49 g/mol. Its IUPAC name is N-[9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]ethanesulfonamide
PubChem CID139484616
Molecular FormulaC22H20F2N4O3S
Molecular Weight458.49 g/mol
Exact Mass458.12
IUPAC NameN-[9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc2c(cc1F)C(c1ccc(F)cc1)=NN(C)c1cc(=O)n(C)cc1-2
InChIInChI=1S/C22H20F2N4O3S/c1-4-32(30,31)26-19-10-15-16(9-18(19)24)22(13-5-7-14(23)8-6-13)25-28(3)20-11-21(29)27(2)12-17(15)20/h5-12,26H,4H2,1-3H3
InChIKeyVYFNTVSKIGDWOB-UHFFFAOYSA-N
XLogP3.29
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]ethanesulfonamide?
The IUPAC name of N-[9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]ethanesulfonamide (CID 139484616) is N-[9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]ethanesulfonamide.
What is the SMILES notation for N-[9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]ethanesulfonamide?
The canonical SMILES for N-[9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]ethanesulfonamide is CCS(=O)(=O)Nc1cc2c(cc1F)C(c1ccc(F)cc1)=NN(C)c1cc(=O)n(C)cc1-2.
What is the InChIKey of N-[9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]ethanesulfonamide?
The InChIKey is VYFNTVSKIGDWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3S/c1-4-32(30,31)26-19-10-15-16(9-18(19)24)22(13-5-7-14(23)8-6-13)25-28(3)20-11-21(29)27(2)12-17(15)20/h5-12,26H,4H2,1-3H3.
What are the key properties of N-[9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]ethanesulfonamide?
N-[9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]ethanesulfonamide has a molecular weight of 458.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]ethanesulfonamide is sourced from PubChem (CID 139484616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).