(6R)-6-(2-chloro-6-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C19H16ClFN2O — CID 713510

IUPAC(6R)-6-(2-chloro-6-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1[C@H](c1c(F)cccc1Cl)Nc1ccccc1N2
InChIInChI=1S/C19H16ClFN2O/c20-11-5-3-6-12(21)17(11)19-18-15(9-4-10-16(18)24)22-13-7-1-2-8-14(13)23-19/h1-3,5-8,19,22-23H,4,9-10H2/t19-/m0/s1
InChIKeyPMDRTXTYRZCSDQ-IBGZPJMESA-N
MW342.80 g/mol
LogP5.06
Rot. Bonds1

About (6R)-6-(2-chloro-6-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R)-6-(2-chloro-6-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 713510) has the molecular formula C19H16ClFN2O and a molecular weight of 342.80 g/mol. Its IUPAC name is (6R)-6-(2-chloro-6-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-6-(2-chloro-6-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID713510
Molecular FormulaC19H16ClFN2O
Molecular Weight342.80 g/mol
Exact Mass342.09
IUPAC Name(6R)-6-(2-chloro-6-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1[C@H](c1c(F)cccc1Cl)Nc1ccccc1N2
InChIInChI=1S/C19H16ClFN2O/c20-11-5-3-6-12(21)17(11)19-18-15(9-4-10-16(18)24)22-13-7-1-2-8-14(13)23-19/h1-3,5-8,19,22-23H,4,9-10H2/t19-/m0/s1
InChIKeyPMDRTXTYRZCSDQ-IBGZPJMESA-N
XLogP5.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.80
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2-chloro-6-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R)-6-(2-chloro-6-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 713510) is (6R)-6-(2-chloro-6-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-6-(2-chloro-6-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-6-(2-chloro-6-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CCCC2=C1[C@H](c1c(F)cccc1Cl)Nc1ccccc1N2.
What is the InChIKey of (6R)-6-(2-chloro-6-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is PMDRTXTYRZCSDQ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16ClFN2O/c20-11-5-3-6-12(21)17(11)19-18-15(9-4-10-16(18)24)22-13-7-1-2-8-14(13)23-19/h1-3,5-8,19,22-23H,4,9-10H2/t19-/m0/s1.
What are the key properties of (6R)-6-(2-chloro-6-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R)-6-(2-chloro-6-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 342.80 g/mol, XLogP of 5.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(2-chloro-6-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 713510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).