3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid

C20H17ClN4O2 — CID 135305437

IUPAC3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid
SMILESCc1cnc2n1-c1ccc(Cl)cc1C(c1ccccn1)=NC2CCC(=O)O
InChIInChI=1S/C20H17ClN4O2/c1-12-11-23-20-16(6-8-18(26)27)24-19(15-4-2-3-9-22-15)14-10-13(21)5-7-17(14)25(12)20/h2-5,7,9-11,16H,6,8H2,1H3,(H,26,27)
InChIKeyXSUSHJYRPCDIJO-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.99
Rot. Bonds4

About 3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid

3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid (PubChem CID 135305437) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid
PubChem CID135305437
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid
SMILESCc1cnc2n1-c1ccc(Cl)cc1C(c1ccccn1)=NC2CCC(=O)O
InChIInChI=1S/C20H17ClN4O2/c1-12-11-23-20-16(6-8-18(26)27)24-19(15-4-2-3-9-22-15)14-10-13(21)5-7-17(14)25(12)20/h2-5,7,9-11,16H,6,8H2,1H3,(H,26,27)
InChIKeyXSUSHJYRPCDIJO-UHFFFAOYSA-N
XLogP3.99
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262753
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
3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoic acid;chloromethyl carbonochloridate;chloromethyl methyl carbonate;methoxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 167539899
(4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 71142572
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
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
3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid
CID 178070384
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
3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate
CID 170176846
ethyl 1-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]cyclopropane-1-carboxylate
CID 155453099
2,4-dimethylpentan-3-yloxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 155453083

Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid?
The IUPAC name of 3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid (CID 135305437) is 3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid.
What is the SMILES notation for 3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid?
The canonical SMILES for 3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid is Cc1cnc2n1-c1ccc(Cl)cc1C(c1ccccn1)=NC2CCC(=O)O.
What is the InChIKey of 3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid?
The InChIKey is XSUSHJYRPCDIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c1-12-11-23-20-16(6-8-18(26)27)24-19(15-4-2-3-9-22-15)14-10-13(21)5-7-17(14)25(12)20/h2-5,7,9-11,16H,6,8H2,1H3,(H,26,27).
What are the key properties of 3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid?
3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid has a molecular weight of 380.84 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid is sourced from PubChem (CID 135305437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).