2,9-dichloro-7-[2,6-difluoro-4-[2-(methylamino)ethylamino]phenyl]-5-ethyl-1-methylpyrido[2,3-d][1,3]benzodiazepin-6-one

C24H23Cl2F2N5O — CID 168756906

IUPAC2,9-dichloro-7-[2,6-difluoro-4-[2-(methylamino)ethylamino]phenyl]-5-ethyl-1-methylpyrido[2,3-d][1,3]benzodiazepin-6-one
SMILESCCN1C(=O)N(c2c(F)cc(NCCNC)cc2F)c2cc(Cl)ccc2-c2c1ncc(Cl)c2C
InChIInChI=1S/C24H23Cl2F2N5O/c1-4-32-23-21(13(2)17(26)12-31-23)16-6-5-14(25)9-20(16)33(24(32)34)22-18(27)10-15(11-19(22)28)30-8-7-29-3/h5-6,9-12,29-30H,4,7-8H2,1-3H3
InChIKeyPYCDEUOOBHRGEW-UHFFFAOYSA-N
MW506.38 g/mol
LogP6.37
Rot. Bonds6

About 2,9-dichloro-7-[2,6-difluoro-4-[2-(methylamino)ethylamino]phenyl]-5-ethyl-1-methylpyrido[2,3-d][1,3]benzodiazepin-6-one

2,9-dichloro-7-[2,6-difluoro-4-[2-(methylamino)ethylamino]phenyl]-5-ethyl-1-methylpyrido[2,3-d][1,3]benzodiazepin-6-one (PubChem CID 168756906) has the molecular formula C24H23Cl2F2N5O and a molecular weight of 506.38 g/mol. Its IUPAC name is 2,9-dichloro-7-[2,6-difluoro-4-[2-(methylamino)ethylamino]phenyl]-5-ethyl-1-methylpyrido[2,3-d][1,3]benzodiazepin-6-one.

Molecular Properties

Compound Name2,9-dichloro-7-[2,6-difluoro-4-[2-(methylamino)ethylamino]phenyl]-5-ethyl-1-methylpyrido[2,3-d][1,3]benzodiazepin-6-one
PubChem CID168756906
Molecular FormulaC24H23Cl2F2N5O
Molecular Weight506.38 g/mol
Exact Mass505.12
IUPAC Name2,9-dichloro-7-[2,6-difluoro-4-[2-(methylamino)ethylamino]phenyl]-5-ethyl-1-methylpyrido[2,3-d][1,3]benzodiazepin-6-one
SMILESCCN1C(=O)N(c2c(F)cc(NCCNC)cc2F)c2cc(Cl)ccc2-c2c1ncc(Cl)c2C
InChIInChI=1S/C24H23Cl2F2N5O/c1-4-32-23-21(13(2)17(26)12-31-23)16-6-5-14(25)9-20(16)33(24(32)34)22-18(27)10-15(11-19(22)28)30-8-7-29-3/h5-6,9-12,29-30H,4,7-8H2,1-3H3
InChIKeyPYCDEUOOBHRGEW-UHFFFAOYSA-N
XLogP6.37
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.38
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
(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
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
4-[2-[4-(9-chloro-2-fluoro-11-methyl-6-oxo-5-propan-2-ylpyrido[2,3-d][1,3]benzodiazepin-7-yl)-3,5-difluoroanilino]ethylamino]butanoic acid
CID 168756816
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
2-[(3-chloro-4-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one
CID 103223669
6-chloro-1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2,3-dione
CID 61355262
2-[(2-chloro-4-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one
CID 103223620
5-chloro-2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]isoindole-1,3-dione
CID 168581302
3-(3-chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one
CID 118400021

Frequently Asked Questions

What is the IUPAC name of 2,9-dichloro-7-[2,6-difluoro-4-[2-(methylamino)ethylamino]phenyl]-5-ethyl-1-methylpyrido[2,3-d][1,3]benzodiazepin-6-one?
The IUPAC name of 2,9-dichloro-7-[2,6-difluoro-4-[2-(methylamino)ethylamino]phenyl]-5-ethyl-1-methylpyrido[2,3-d][1,3]benzodiazepin-6-one (CID 168756906) is 2,9-dichloro-7-[2,6-difluoro-4-[2-(methylamino)ethylamino]phenyl]-5-ethyl-1-methylpyrido[2,3-d][1,3]benzodiazepin-6-one.
What is the SMILES notation for 2,9-dichloro-7-[2,6-difluoro-4-[2-(methylamino)ethylamino]phenyl]-5-ethyl-1-methylpyrido[2,3-d][1,3]benzodiazepin-6-one?
The canonical SMILES for 2,9-dichloro-7-[2,6-difluoro-4-[2-(methylamino)ethylamino]phenyl]-5-ethyl-1-methylpyrido[2,3-d][1,3]benzodiazepin-6-one is CCN1C(=O)N(c2c(F)cc(NCCNC)cc2F)c2cc(Cl)ccc2-c2c1ncc(Cl)c2C.
What is the InChIKey of 2,9-dichloro-7-[2,6-difluoro-4-[2-(methylamino)ethylamino]phenyl]-5-ethyl-1-methylpyrido[2,3-d][1,3]benzodiazepin-6-one?
The InChIKey is PYCDEUOOBHRGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F2N5O/c1-4-32-23-21(13(2)17(26)12-31-23)16-6-5-14(25)9-20(16)33(24(32)34)22-18(27)10-15(11-19(22)28)30-8-7-29-3/h5-6,9-12,29-30H,4,7-8H2,1-3H3.
What are the key properties of 2,9-dichloro-7-[2,6-difluoro-4-[2-(methylamino)ethylamino]phenyl]-5-ethyl-1-methylpyrido[2,3-d][1,3]benzodiazepin-6-one?
2,9-dichloro-7-[2,6-difluoro-4-[2-(methylamino)ethylamino]phenyl]-5-ethyl-1-methylpyrido[2,3-d][1,3]benzodiazepin-6-one has a molecular weight of 506.38 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dichloro-7-[2,6-difluoro-4-[2-(methylamino)ethylamino]phenyl]-5-ethyl-1-methylpyrido[2,3-d][1,3]benzodiazepin-6-one is sourced from PubChem (CID 168756906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).