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

C20H19ClFN3 — CID 162657549

IUPAC3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-fluoro-11H-benzo[b][1,4]benzodiazepine
SMILESC[C@H]1C=C(C2=Nc3cc(Cl)ccc3Nc3ccc(F)cc32)CCN1C
InChIInChI=1S/C20H19ClFN3/c1-12-9-13(7-8-25(12)2)20-16-11-15(22)4-6-17(16)23-18-5-3-14(21)10-19(18)24-20/h3-6,9-12,23H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyJJZQCWGLYTVPFB-LBPRGKRZSA-N
MW355.84 g/mol
LogP5.31
Rot. Bonds1

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

3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-fluoro-11H-benzo[b][1,4]benzodiazepine (PubChem CID 162657549) has the molecular formula C20H19ClFN3 and a molecular weight of 355.84 g/mol. Its IUPAC name is 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-fluoro-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-fluoro-11H-benzo[b][1,4]benzodiazepine
PubChem CID162657549
Molecular FormulaC20H19ClFN3
Molecular Weight355.84 g/mol
Exact Mass355.13
IUPAC Name3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-fluoro-11H-benzo[b][1,4]benzodiazepine
SMILESC[C@H]1C=C(C2=Nc3cc(Cl)ccc3Nc3ccc(F)cc32)CCN1C
InChIInChI=1S/C20H19ClFN3/c1-12-9-13(7-8-25(12)2)20-16-11-15(22)4-6-17(16)23-18-5-3-14(21)10-19(18)24-20/h3-6,9-12,23H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyJJZQCWGLYTVPFB-LBPRGKRZSA-N
XLogP5.31
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.84
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-fluoro-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-fluoro-11H-benzo[b][1,4]benzodiazepine (CID 162657549) is 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-fluoro-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-fluoro-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-fluoro-11H-benzo[b][1,4]benzodiazepine is C[C@H]1C=C(C2=Nc3cc(Cl)ccc3Nc3ccc(F)cc32)CCN1C.
What is the InChIKey of 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-fluoro-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is JJZQCWGLYTVPFB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19ClFN3/c1-12-9-13(7-8-25(12)2)20-16-11-15(22)4-6-17(16)23-18-5-3-14(21)10-19(18)24-20/h3-6,9-12,23H,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-fluoro-11H-benzo[b][1,4]benzodiazepine?
3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-fluoro-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 355.84 g/mol, XLogP of 5.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-fluoro-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 162657549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).