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

C23H21ClN4O2 — CID 20554384

IUPAC6-butyl-11-(2-chloroacetyl)-2-phenylpyrimido[5,4-c][1,5]benzodiazepin-5-one
SMILESCCCCN1C(=O)c2cnc(-c3ccccc3)nc2N(C(=O)CCl)c2ccccc21
InChIInChI=1S/C23H21ClN4O2/c1-2-3-13-27-18-11-7-8-12-19(18)28(20(29)14-24)22-17(23(27)30)15-25-21(26-22)16-9-5-4-6-10-16/h4-12,15H,2-3,13-14H2,1H3
InChIKeyONQVVGDRVMONBV-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.81
Rot. Bonds5

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

6-butyl-11-(2-chloroacetyl)-2-phenylpyrimido[5,4-c][1,5]benzodiazepin-5-one (PubChem CID 20554384) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 6-butyl-11-(2-chloroacetyl)-2-phenylpyrimido[5,4-c][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name6-butyl-11-(2-chloroacetyl)-2-phenylpyrimido[5,4-c][1,5]benzodiazepin-5-one
PubChem CID20554384
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name6-butyl-11-(2-chloroacetyl)-2-phenylpyrimido[5,4-c][1,5]benzodiazepin-5-one
SMILESCCCCN1C(=O)c2cnc(-c3ccccc3)nc2N(C(=O)CCl)c2ccccc21
InChIInChI=1S/C23H21ClN4O2/c1-2-3-13-27-18-11-7-8-12-19(18)28(20(29)14-24)22-17(23(27)30)15-25-21(26-22)16-9-5-4-6-10-16/h4-12,15H,2-3,13-14H2,1H3
InChIKeyONQVVGDRVMONBV-UHFFFAOYSA-N
XLogP4.81
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.81
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

11-(2-chloroacetyl)-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one
CID 20554372
11-[2-(4-benzylpiperazin-1-yl)acetyl]-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one
CID 20554332
6-butyl-11-(2-morpholin-4-ylacetyl)pyrimido[4,5-b][1,5]benzodiazepin-5-one
CID 20554352
6-ethyl-2-phenyl-11H-pyrimido[5,4-c][1,5]benzodiazepin-5-one
CID 20554331
2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid
CID 118939053
4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid
CID 58822027
4-amino-N-butyl-2-phenylpyrimidine-5-carboxamide
CID 83567065
2-dodecyl-4-phenylisoindole-1,3-dione
CID 70429574
2-(1-butyl-2-oxoindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3875195
1-butyl-4-methyl-3H-quinoxalin-2-one
CID 117006618
10-(2-chloroacetyl)-3-ethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549937
ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate
CID 59517593

Frequently Asked Questions

What is the IUPAC name of 6-butyl-11-(2-chloroacetyl)-2-phenylpyrimido[5,4-c][1,5]benzodiazepin-5-one?
The IUPAC name of 6-butyl-11-(2-chloroacetyl)-2-phenylpyrimido[5,4-c][1,5]benzodiazepin-5-one (CID 20554384) is 6-butyl-11-(2-chloroacetyl)-2-phenylpyrimido[5,4-c][1,5]benzodiazepin-5-one.
What is the SMILES notation for 6-butyl-11-(2-chloroacetyl)-2-phenylpyrimido[5,4-c][1,5]benzodiazepin-5-one?
The canonical SMILES for 6-butyl-11-(2-chloroacetyl)-2-phenylpyrimido[5,4-c][1,5]benzodiazepin-5-one is CCCCN1C(=O)c2cnc(-c3ccccc3)nc2N(C(=O)CCl)c2ccccc21.
What is the InChIKey of 6-butyl-11-(2-chloroacetyl)-2-phenylpyrimido[5,4-c][1,5]benzodiazepin-5-one?
The InChIKey is ONQVVGDRVMONBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-2-3-13-27-18-11-7-8-12-19(18)28(20(29)14-24)22-17(23(27)30)15-25-21(26-22)16-9-5-4-6-10-16/h4-12,15H,2-3,13-14H2,1H3.
What are the key properties of 6-butyl-11-(2-chloroacetyl)-2-phenylpyrimido[5,4-c][1,5]benzodiazepin-5-one?
6-butyl-11-(2-chloroacetyl)-2-phenylpyrimido[5,4-c][1,5]benzodiazepin-5-one has a molecular weight of 420.90 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-11-(2-chloroacetyl)-2-phenylpyrimido[5,4-c][1,5]benzodiazepin-5-one is sourced from PubChem (CID 20554384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).