11-(2-chloroacetyl)-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one

C20H15ClN4O2 — CID 20554372

IUPAC11-(2-chloroacetyl)-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one
SMILESCN1C(=O)c2cnc(-c3ccccc3)nc2N(C(=O)CCl)c2ccccc21
InChIInChI=1S/C20H15ClN4O2/c1-24-15-9-5-6-10-16(15)25(17(26)11-21)19-14(20(24)27)12-22-18(23-19)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3
InChIKeyNYLCIJFIOXTOJT-UHFFFAOYSA-N
MW378.82 g/mol
LogP3.64
Rot. Bonds2

About 11-(2-chloroacetyl)-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one

11-(2-chloroacetyl)-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one (PubChem CID 20554372) has the molecular formula C20H15ClN4O2 and a molecular weight of 378.82 g/mol. Its IUPAC name is 11-(2-chloroacetyl)-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name11-(2-chloroacetyl)-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one
PubChem CID20554372
Molecular FormulaC20H15ClN4O2
Molecular Weight378.82 g/mol
Exact Mass378.09
IUPAC Name11-(2-chloroacetyl)-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one
SMILESCN1C(=O)c2cnc(-c3ccccc3)nc2N(C(=O)CCl)c2ccccc21
InChIInChI=1S/C20H15ClN4O2/c1-24-15-9-5-6-10-16(15)25(17(26)11-21)19-14(20(24)27)12-22-18(23-19)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3
InChIKeyNYLCIJFIOXTOJT-UHFFFAOYSA-N
XLogP3.64
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(2-chloroacetyl)-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one?
The IUPAC name of 11-(2-chloroacetyl)-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one (CID 20554372) is 11-(2-chloroacetyl)-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one.
What is the SMILES notation for 11-(2-chloroacetyl)-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one?
The canonical SMILES for 11-(2-chloroacetyl)-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one is CN1C(=O)c2cnc(-c3ccccc3)nc2N(C(=O)CCl)c2ccccc21.
What is the InChIKey of 11-(2-chloroacetyl)-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one?
The InChIKey is NYLCIJFIOXTOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2/c1-24-15-9-5-6-10-16(15)25(17(26)11-21)19-14(20(24)27)12-22-18(23-19)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3.
What are the key properties of 11-(2-chloroacetyl)-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one?
11-(2-chloroacetyl)-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one has a molecular weight of 378.82 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-chloroacetyl)-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one is sourced from PubChem (CID 20554372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).