methyl 3-[7-bromo-2-(4-hydroxy-2-methylbutyl)imino-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate

C23H27BrN4O3 — CID 137048315

IUPACmethyl 3-[7-bromo-2-(4-hydroxy-2-methylbutyl)imino-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate
SMILESCOC(=O)CCC1N=C(c2ccccn2)c2cc(Br)ccc2N/C1=N/CC(C)CCO
InChIInChI=1S/C23H27BrN4O3/c1-15(10-12-29)14-26-23-20(8-9-21(30)31-2)27-22(19-5-3-4-11-25-19)17-13-16(24)6-7-18(17)28-23/h3-7,11,13,15,20,29H,8-10,12,14H2,1-2H3,(H,26,28)
InChIKeyHNQMZRUIROSZOF-UHFFFAOYSA-N
MW487.40 g/mol
LogP3.85
Rot. Bonds8

About methyl 3-[7-bromo-2-(4-hydroxy-2-methylbutyl)imino-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate

methyl 3-[7-bromo-2-(4-hydroxy-2-methylbutyl)imino-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate (PubChem CID 137048315) has the molecular formula C23H27BrN4O3 and a molecular weight of 487.40 g/mol. Its IUPAC name is methyl 3-[7-bromo-2-(4-hydroxy-2-methylbutyl)imino-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[7-bromo-2-(4-hydroxy-2-methylbutyl)imino-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate
PubChem CID137048315
Molecular FormulaC23H27BrN4O3
Molecular Weight487.40 g/mol
Exact Mass486.13
IUPAC Namemethyl 3-[7-bromo-2-(4-hydroxy-2-methylbutyl)imino-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate
SMILESCOC(=O)CCC1N=C(c2ccccn2)c2cc(Br)ccc2N/C1=N/CC(C)CCO
InChIInChI=1S/C23H27BrN4O3/c1-15(10-12-29)14-26-23-20(8-9-21(30)31-2)27-22(19-5-3-4-11-25-19)17-13-16(24)6-7-18(17)28-23/h3-7,11,13,15,20,29H,8-10,12,14H2,1-2H3,(H,26,28)
InChIKeyHNQMZRUIROSZOF-UHFFFAOYSA-N
XLogP3.85
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3S)-7-bromo-2-(2-oxopropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid
CID 142727975
methyl 3-[(4S)-8-fluoro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;methyl 3-[(3S)-7-fluoro-2-[(2R)-2-hydroxypropyl]imino-8-methyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate
CID 167639042
methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 71509510
methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide
CID 153438295
1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate
CID 142028882
methyl 3-(8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)propanoate
CID 135305403
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
methyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080642
benzenesulfonic acid;methyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 23658607
acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate
CID 142028878
4-O-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl butanedioate
CID 170176743
ethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]propanoate
CID 155453096

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-bromo-2-(4-hydroxy-2-methylbutyl)imino-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate?
The IUPAC name of methyl 3-[7-bromo-2-(4-hydroxy-2-methylbutyl)imino-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate (CID 137048315) is methyl 3-[7-bromo-2-(4-hydroxy-2-methylbutyl)imino-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[7-bromo-2-(4-hydroxy-2-methylbutyl)imino-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate?
The canonical SMILES for methyl 3-[7-bromo-2-(4-hydroxy-2-methylbutyl)imino-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate is COC(=O)CCC1N=C(c2ccccn2)c2cc(Br)ccc2N/C1=N/CC(C)CCO.
What is the InChIKey of methyl 3-[7-bromo-2-(4-hydroxy-2-methylbutyl)imino-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate?
The InChIKey is HNQMZRUIROSZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O3/c1-15(10-12-29)14-26-23-20(8-9-21(30)31-2)27-22(19-5-3-4-11-25-19)17-13-16(24)6-7-18(17)28-23/h3-7,11,13,15,20,29H,8-10,12,14H2,1-2H3,(H,26,28).
What are the key properties of methyl 3-[7-bromo-2-(4-hydroxy-2-methylbutyl)imino-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate?
methyl 3-[7-bromo-2-(4-hydroxy-2-methylbutyl)imino-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate has a molecular weight of 487.40 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-bromo-2-(4-hydroxy-2-methylbutyl)imino-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate is sourced from PubChem (CID 137048315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).