9-chloro-3-[(E)-2-pyridin-4-ylethenyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C20H14ClN3O — CID 69218688

IUPAC9-chloro-3-[(E)-2-pyridin-4-ylethenyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cc(/C=C/c3ccncc3)ccc2Nc2cc(Cl)ccc21
InChIInChI=1S/C20H14ClN3O/c21-15-4-5-16-18(12-15)23-17-6-3-14(11-19(17)24-20(16)25)2-1-13-7-9-22-10-8-13/h1-12,23H,(H,24,25)/b2-1+
InChIKeyPOIPTQKPSKIDAS-OWOJBTEDSA-N
MW347.81 g/mol
LogP5.21
Rot. Bonds2

About 9-chloro-3-[(E)-2-pyridin-4-ylethenyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

9-chloro-3-[(E)-2-pyridin-4-ylethenyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69218688) has the molecular formula C20H14ClN3O and a molecular weight of 347.81 g/mol. Its IUPAC name is 9-chloro-3-[(E)-2-pyridin-4-ylethenyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-chloro-3-[(E)-2-pyridin-4-ylethenyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID69218688
Molecular FormulaC20H14ClN3O
Molecular Weight347.81 g/mol
Exact Mass347.08
IUPAC Name9-chloro-3-[(E)-2-pyridin-4-ylethenyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cc(/C=C/c3ccncc3)ccc2Nc2cc(Cl)ccc21
InChIInChI=1S/C20H14ClN3O/c21-15-4-5-16-18(12-15)23-17-6-3-14(11-19(17)24-20(16)25)2-1-13-7-9-22-10-8-13/h1-12,23H,(H,24,25)/b2-1+
InChIKeyPOIPTQKPSKIDAS-OWOJBTEDSA-N
XLogP5.21
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.81
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-[(E)-2-pyridin-4-ylethenyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 9-chloro-3-[(E)-2-pyridin-4-ylethenyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69218688) is 9-chloro-3-[(E)-2-pyridin-4-ylethenyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9-chloro-3-[(E)-2-pyridin-4-ylethenyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 9-chloro-3-[(E)-2-pyridin-4-ylethenyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is O=C1Nc2cc(/C=C/c3ccncc3)ccc2Nc2cc(Cl)ccc21.
What is the InChIKey of 9-chloro-3-[(E)-2-pyridin-4-ylethenyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is POIPTQKPSKIDAS-OWOJBTEDSA-N. The full InChI is InChI=1S/C20H14ClN3O/c21-15-4-5-16-18(12-15)23-17-6-3-14(11-19(17)24-20(16)25)2-1-13-7-9-22-10-8-13/h1-12,23H,(H,24,25)/b2-1+.
What are the key properties of 9-chloro-3-[(E)-2-pyridin-4-ylethenyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
9-chloro-3-[(E)-2-pyridin-4-ylethenyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 347.81 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-[(E)-2-pyridin-4-ylethenyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69218688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).