3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one

C18H11ClN4O2 — CID 167985718

IUPAC3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cc(Cl)ccc2N(C(=O)c2ncccn2)c2ccccc21
InChIInChI=1S/C18H11ClN4O2/c19-11-6-7-15-13(10-11)22-17(24)12-4-1-2-5-14(12)23(15)18(25)16-20-8-3-9-21-16/h1-10H,(H,22,24)
InChIKeyFZISYMZAXLDQBS-UHFFFAOYSA-N
MW350.77 g/mol
LogP3.67
Rot. Bonds1

About 3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one

3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 167985718) has the molecular formula C18H11ClN4O2 and a molecular weight of 350.77 g/mol. Its IUPAC name is 3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID167985718
Molecular FormulaC18H11ClN4O2
Molecular Weight350.77 g/mol
Exact Mass350.06
IUPAC Name3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cc(Cl)ccc2N(C(=O)c2ncccn2)c2ccccc21
InChIInChI=1S/C18H11ClN4O2/c19-11-6-7-15-13(10-11)22-17(24)12-4-1-2-5-14(12)23(15)18(25)16-20-8-3-9-21-16/h1-10H,(H,22,24)
InChIKeyFZISYMZAXLDQBS-UHFFFAOYSA-N
XLogP3.67
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.77
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one (CID 167985718) is 3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one is O=C1Nc2cc(Cl)ccc2N(C(=O)c2ncccn2)c2ccccc21.
What is the InChIKey of 3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is FZISYMZAXLDQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O2/c19-11-6-7-15-13(10-11)22-17(24)12-4-1-2-5-14(12)23(15)18(25)16-20-8-3-9-21-16/h1-10H,(H,22,24).
What are the key properties of 3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 350.77 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 167985718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).