3-chloro-8-fluoro-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine

C19H17ClFN3 — CID 137284323

IUPAC3-chloro-8-fluoro-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESCN1CC=C(C2=Nc3cc(Cl)ccc3Nc3ccc(F)cc32)CC1
InChIInChI=1S/C19H17ClFN3/c1-24-8-6-12(7-9-24)19-15-11-14(21)3-5-16(15)22-17-4-2-13(20)10-18(17)23-19/h2-6,10-11,22H,7-9H2,1H3
InChIKeyLMGVBWDCIXCGJJ-UHFFFAOYSA-N
MW341.82 g/mol
LogP4.92
Rot. Bonds1

About 3-chloro-8-fluoro-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine

3-chloro-8-fluoro-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine (PubChem CID 137284323) has the molecular formula C19H17ClFN3 and a molecular weight of 341.82 g/mol. Its IUPAC name is 3-chloro-8-fluoro-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-chloro-8-fluoro-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine
PubChem CID137284323
Molecular FormulaC19H17ClFN3
Molecular Weight341.82 g/mol
Exact Mass341.11
IUPAC Name3-chloro-8-fluoro-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESCN1CC=C(C2=Nc3cc(Cl)ccc3Nc3ccc(F)cc32)CC1
InChIInChI=1S/C19H17ClFN3/c1-24-8-6-12(7-9-24)19-15-11-14(21)3-5-16(15)22-17-4-2-13(20)10-18(17)23-19/h2-6,10-11,22H,7-9H2,1H3
InChIKeyLMGVBWDCIXCGJJ-UHFFFAOYSA-N
XLogP4.92
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-fluoro-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 3-chloro-8-fluoro-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine (CID 137284323) is 3-chloro-8-fluoro-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 3-chloro-8-fluoro-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 3-chloro-8-fluoro-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine is CN1CC=C(C2=Nc3cc(Cl)ccc3Nc3ccc(F)cc32)CC1.
What is the InChIKey of 3-chloro-8-fluoro-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is LMGVBWDCIXCGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3/c1-24-8-6-12(7-9-24)19-15-11-14(21)3-5-16(15)22-17-4-2-13(20)10-18(17)23-19/h2-6,10-11,22H,7-9H2,1H3.
What are the key properties of 3-chloro-8-fluoro-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine?
3-chloro-8-fluoro-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 341.82 g/mol, XLogP of 4.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-fluoro-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 137284323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).