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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Related Compounds

2-Chloro-5,11-dimethyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one
CID 49873378
5H-Pyrido(2,3-b)(1,5)benzodiazepin-5-one, 6,11-dihydro-6-methyl-11-(phenylmethyl)-
CID 453244
N11-Acetyl-N6-(2-propenyl)-6,11-dihydro-5H-pyrido(2,3-b)(1,5)benzodiazepin-5-one
CID 453298
3-chloro-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-pyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 168272932
3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-11H-pyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 168287422
3-chloro-5-(3-methylbut-2-enyl)-11H-pyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 168297619
US9868729, Example 18
CID 58014753
US9868729, Example 6
CID 58014841
US10590140, Example 240
CID 132089159
US10590140, Example 270
CID 132089168
US10590140, Example 269
CID 132089171
US10590140, Example 172
CID 132089257

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).