7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2,11-difluoro-5-methyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile

C24H20F4N6O2 — CID 168756965

IUPAC7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2,11-difluoro-5-methyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
SMILESCN1C(=O)N(c2c(F)cc(NCCNCCO)cc2F)c2cc(C#N)cc(F)c2-c2cc(F)cnc21
InChIInChI=1S/C24H20F4N6O2/c1-33-23-16(8-14(25)12-32-23)21-17(26)6-13(11-29)7-20(21)34(24(33)36)22-18(27)9-15(10-19(22)28)31-3-2-30-4-5-35/h6-10,12,30-31,35H,2-5H2,1H3
InChIKeyVMEUEJJBWKPIOO-UHFFFAOYSA-N
MW500.46 g/mol
LogP3.88
Rot. Bonds7

About 7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2,11-difluoro-5-methyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile

7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2,11-difluoro-5-methyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile (PubChem CID 168756965) has the molecular formula C24H20F4N6O2 and a molecular weight of 500.46 g/mol. Its IUPAC name is 7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2,11-difluoro-5-methyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile.

Molecular Properties

Compound Name7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2,11-difluoro-5-methyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
PubChem CID168756965
Molecular FormulaC24H20F4N6O2
Molecular Weight500.46 g/mol
Exact Mass500.16
IUPAC Name7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2,11-difluoro-5-methyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
SMILESCN1C(=O)N(c2c(F)cc(NCCNCCO)cc2F)c2cc(C#N)cc(F)c2-c2cc(F)cnc21
InChIInChI=1S/C24H20F4N6O2/c1-33-23-16(8-14(25)12-32-23)21-17(26)6-13(11-29)7-20(21)34(24(33)36)22-18(27)9-15(10-19(22)28)31-3-2-30-4-5-35/h6-10,12,30-31,35H,2-5H2,1H3
InChIKeyVMEUEJJBWKPIOO-UHFFFAOYSA-N
XLogP3.88
TPSA104.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.46
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-chloro-7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2-fluoro-5,11-dimethylpyrido[2,3-d][1,3]benzodiazepin-6-one
CID 168756755
7-[4-[2-(2-aminoethylamino)ethylamino]-2,6-difluorophenyl]-5-ethyl-2-fluoro-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756812
7-[2,6-difluoro-4-[2-[[(1R,2S)-2-hydroxycyclobutyl]amino]ethylamino]phenyl]-5-ethyl-6-oxo-2-(trifluoromethyl)pyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756841
(3R)-3-[2-[4-(2-chloro-9-cyano-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]-4-hydroxybutanoic acid
CID 168756952
2-chloro-7-[2,6-difluoro-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethylamino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756876
2,9-dichloro-5-ethyl-7-[2-fluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]pyrido[2,3-d][1,3]benzodiazepin-6-one
CID 168756779
2-chloro-7-[2,6-difluoro-4-[[(2R)-1-(methylamino)propan-2-yl]amino]phenyl]-5-ethyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile
CID 168756942
3-[2-(ethylamino)ethylamino]-5-fluorobenzonitrile
CID 102818911
4-[1-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethyl]-3-fluorobenzonitrile
CID 86814917
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluorobenzonitrile
CID 81283123
3,5-difluoro-4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylbenzonitrile
CID 81294299
3,5-difluoro-4-[[(1-methyl-6-oxo-3-pyridinyl)amino]methyl]benzonitrile
CID 107038073

Frequently Asked Questions

What is the IUPAC name of 7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2,11-difluoro-5-methyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile?
The IUPAC name of 7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2,11-difluoro-5-methyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile (CID 168756965) is 7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2,11-difluoro-5-methyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile.
What is the SMILES notation for 7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2,11-difluoro-5-methyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile?
The canonical SMILES for 7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2,11-difluoro-5-methyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile is CN1C(=O)N(c2c(F)cc(NCCNCCO)cc2F)c2cc(C#N)cc(F)c2-c2cc(F)cnc21.
What is the InChIKey of 7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2,11-difluoro-5-methyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile?
The InChIKey is VMEUEJJBWKPIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N6O2/c1-33-23-16(8-14(25)12-32-23)21-17(26)6-13(11-29)7-20(21)34(24(33)36)22-18(27)9-15(10-19(22)28)31-3-2-30-4-5-35/h6-10,12,30-31,35H,2-5H2,1H3.
What are the key properties of 7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2,11-difluoro-5-methyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile?
7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2,11-difluoro-5-methyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile has a molecular weight of 500.46 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,6-difluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]-2,11-difluoro-5-methyl-6-oxopyrido[2,3-d][1,3]benzodiazepine-9-carbonitrile is sourced from PubChem (CID 168756965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).