methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate

C22H20BrN5O2 — CID 129262782

IUPACmethyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
SMILESCOC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C3CC3)nnc21
InChIInChI=1S/C22H20BrN5O2/c1-30-19(29)10-8-17-22-27-26-21(13-5-6-13)28(22)18-9-7-14(23)12-15(18)20(25-17)16-4-2-3-11-24-16/h2-4,7,9,11-13,17H,5-6,8,10H2,1H3/t17-/m0/s1
InChIKeyDBWBNHBVSPXAKR-KRWDZBQOSA-N
MW466.34 g/mol
LogP4.15
Rot. Bonds5

About methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate

methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate (PubChem CID 129262782) has the molecular formula C22H20BrN5O2 and a molecular weight of 466.34 g/mol. Its IUPAC name is methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
PubChem CID129262782
Molecular FormulaC22H20BrN5O2
Molecular Weight466.34 g/mol
Exact Mass465.08
IUPAC Namemethyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
SMILESCOC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C3CC3)nnc21
InChIInChI=1S/C22H20BrN5O2/c1-30-19(29)10-8-17-22-27-26-21(13-5-6-13)28(22)18-9-7-14(23)12-15(18)20(25-17)16-4-2-3-11-24-16/h2-4,7,9,11-13,17H,5-6,8,10H2,1H3/t17-/m0/s1
InChIKeyDBWBNHBVSPXAKR-KRWDZBQOSA-N
XLogP4.15
TPSA82.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?
The IUPAC name of methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate (CID 129262782) is methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?
The canonical SMILES for methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate is COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C3CC3)nnc21.
What is the InChIKey of methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?
The InChIKey is DBWBNHBVSPXAKR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20BrN5O2/c1-30-19(29)10-8-17-22-27-26-21(13-5-6-13)28(22)18-9-7-14(23)12-15(18)20(25-17)16-4-2-3-11-24-16/h2-4,7,9,11-13,17H,5-6,8,10H2,1H3/t17-/m0/s1.
What are the key properties of methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?
methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate has a molecular weight of 466.34 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 129262782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).