2,9-dichloro-5-ethyl-7-[2-fluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]pyrido[2,3-d][1,3]benzodiazepin-6-one

C24H24Cl2FN5O2 — CID 168756779

IUPAC2,9-dichloro-5-ethyl-7-[2-fluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]pyrido[2,3-d][1,3]benzodiazepin-6-one
SMILESCCN1C(=O)N(c2ccc(NCCNCCO)cc2F)c2cc(Cl)ccc2-c2cc(Cl)cnc21
InChIInChI=1S/C24H24Cl2FN5O2/c1-2-31-23-19(11-16(26)14-30-23)18-5-3-15(25)12-22(18)32(24(31)34)21-6-4-17(13-20(21)27)29-8-7-28-9-10-33/h3-6,11-14,28-29,33H,2,7-10H2,1H3
InChIKeyGSAJZUOUEXRIEL-UHFFFAOYSA-N
MW504.39 g/mol
LogP5.29
Rot. Bonds8

About 2,9-dichloro-5-ethyl-7-[2-fluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]pyrido[2,3-d][1,3]benzodiazepin-6-one

2,9-dichloro-5-ethyl-7-[2-fluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]pyrido[2,3-d][1,3]benzodiazepin-6-one (PubChem CID 168756779) has the molecular formula C24H24Cl2FN5O2 and a molecular weight of 504.39 g/mol. Its IUPAC name is 2,9-dichloro-5-ethyl-7-[2-fluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]pyrido[2,3-d][1,3]benzodiazepin-6-one.

Molecular Properties

Compound Name2,9-dichloro-5-ethyl-7-[2-fluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]pyrido[2,3-d][1,3]benzodiazepin-6-one
PubChem CID168756779
Molecular FormulaC24H24Cl2FN5O2
Molecular Weight504.39 g/mol
Exact Mass503.13
IUPAC Name2,9-dichloro-5-ethyl-7-[2-fluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]pyrido[2,3-d][1,3]benzodiazepin-6-one
SMILESCCN1C(=O)N(c2ccc(NCCNCCO)cc2F)c2cc(Cl)ccc2-c2cc(Cl)cnc21
InChIInChI=1S/C24H24Cl2FN5O2/c1-2-31-23-19(11-16(26)14-30-23)18-5-3-15(25)12-22(18)32(24(31)34)21-6-4-17(13-20(21)27)29-8-7-28-9-10-33/h3-6,11-14,28-29,33H,2,7-10H2,1H3
InChIKeyGSAJZUOUEXRIEL-UHFFFAOYSA-N
XLogP5.29
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.39
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,9-dichloro-5-ethyl-7-[2-fluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]pyrido[2,3-d][1,3]benzodiazepin-6-one?
The IUPAC name of 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) is 2,9-dichloro-5-ethyl-7-[2-fluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]pyrido[2,3-d][1,3]benzodiazepin-6-one.
What is the SMILES notation for 2,9-dichloro-5-ethyl-7-[2-fluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]pyrido[2,3-d][1,3]benzodiazepin-6-one?
The canonical SMILES for 2,9-dichloro-5-ethyl-7-[2-fluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]pyrido[2,3-d][1,3]benzodiazepin-6-one is CCN1C(=O)N(c2ccc(NCCNCCO)cc2F)c2cc(Cl)ccc2-c2cc(Cl)cnc21.
What is the InChIKey of 2,9-dichloro-5-ethyl-7-[2-fluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]pyrido[2,3-d][1,3]benzodiazepin-6-one?
The InChIKey is GSAJZUOUEXRIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FN5O2/c1-2-31-23-19(11-16(26)14-30-23)18-5-3-15(25)12-22(18)32(24(31)34)21-6-4-17(13-20(21)27)29-8-7-28-9-10-33/h3-6,11-14,28-29,33H,2,7-10H2,1H3.
What are the key properties of 2,9-dichloro-5-ethyl-7-[2-fluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]pyrido[2,3-d][1,3]benzodiazepin-6-one?
2,9-dichloro-5-ethyl-7-[2-fluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]pyrido[2,3-d][1,3]benzodiazepin-6-one has a molecular weight of 504.39 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dichloro-5-ethyl-7-[2-fluoro-4-[2-(2-hydroxyethylamino)ethylamino]phenyl]pyrido[2,3-d][1,3]benzodiazepin-6-one is sourced from PubChem (CID 168756779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).