acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate

C20H20BrN3O3 — CID 142028878

IUPACacetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate
SMILESC#C.CCC(=O)OC.O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1
InChIInChI=1S/C14H10BrN3O.C4H8O2.C2H2/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12;1-3-4(5)6-2;1-2/h1-7H,8H2,(H,18,19);3H2,1-2H3;1-2H
InChIKeyUGBPJHACTFMBLE-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.45
Rot. Bonds2

About acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate

acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate (PubChem CID 142028878) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate.

Molecular Properties

Compound Nameacetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate
PubChem CID142028878
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Nameacetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate
SMILESC#C.CCC(=O)OC.O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1
InChIInChI=1S/C14H10BrN3O.C4H8O2.C2H2/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12;1-3-4(5)6-2;1-2/h1-7H,8H2,(H,18,19);3H2,1-2H3;1-2H
InChIKeyUGBPJHACTFMBLE-UHFFFAOYSA-N
XLogP3.45
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate?
The IUPAC name of acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate (CID 142028878) is acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate.
What is the SMILES notation for acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate?
The canonical SMILES for acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate is C#C.CCC(=O)OC.O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1.
What is the InChIKey of acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate?
The InChIKey is UGBPJHACTFMBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O.C4H8O2.C2H2/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12;1-3-4(5)6-2;1-2/h1-7H,8H2,(H,18,19);3H2,1-2H3;1-2H.
What are the key properties of acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate?
acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate has a molecular weight of 430.30 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate is sourced from PubChem (CID 142028878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).