11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-7-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one

C29H32FN3O2 — CID 10528476

IUPAC11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-7-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCCN(CC)CCCCc1ccc(CC(=O)N2c3ccccc3NC(=O)c3c(F)cccc32)cc1
InChIInChI=1S/C29H32FN3O2/c1-3-32(4-2)19-8-7-10-21-15-17-22(18-16-21)20-27(34)33-25-13-6-5-12-24(25)31-29(35)28-23(30)11-9-14-26(28)33/h5-6,9,11-18H,3-4,7-8,10,19-20H2,1-2H3,(H,31,35)
InChIKeyJIXWLSPXLGFCQJ-UHFFFAOYSA-N
MW473.59 g/mol
LogP5.96
Rot. Bonds9

About 11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-7-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one

11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-7-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 10528476) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is 11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-7-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-7-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID10528476
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC Name11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-7-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCCN(CC)CCCCc1ccc(CC(=O)N2c3ccccc3NC(=O)c3c(F)cccc32)cc1
InChIInChI=1S/C29H32FN3O2/c1-3-32(4-2)19-8-7-10-21-15-17-22(18-16-21)20-27(34)33-25-13-6-5-12-24(25)31-29(35)28-23(30)11-9-14-26(28)33/h5-6,9,11-18H,3-4,7-8,10,19-20H2,1-2H3,(H,31,35)
InChIKeyJIXWLSPXLGFCQJ-UHFFFAOYSA-N
XLogP5.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-7-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-9-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one
CID 10790671
11-[2-[4-[4-(ethylamino)butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 10574498
11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 11744446
3-chloro-11-[2-[4-[4-(dipropylamino)butyl]phenyl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 10792052
10-[2-[2-(diethylamino)ethyl-ethylamino]acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549900
10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
CID 20503779
10-[2-[2-(diethylamino)ethyl-ethylamino]acetyl]-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549818
sodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid
CID 173367793
N,N-diethyl-17-phenylheptadecan-1-amine;hydrochloride
CID 173450606
N,N-diethyl-12-phenyldodecan-1-amine;hydrate
CID 173447962
N,N-diethyl-12-phenyldodecan-1-amine;hydrochloride
CID 173450518
3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride
CID 110168917

Frequently Asked Questions

What is the IUPAC name of 11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-7-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-7-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one (CID 10528476) is 11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-7-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-7-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-7-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one is CCN(CC)CCCCc1ccc(CC(=O)N2c3ccccc3NC(=O)c3c(F)cccc32)cc1.
What is the InChIKey of 11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-7-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is JIXWLSPXLGFCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-3-32(4-2)19-8-7-10-21-15-17-22(18-16-21)20-27(34)33-25-13-6-5-12-24(25)31-29(35)28-23(30)11-9-14-26(28)33/h5-6,9,11-18H,3-4,7-8,10,19-20H2,1-2H3,(H,31,35).
What are the key properties of 11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-7-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one?
11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-7-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 473.59 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-7-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 10528476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).