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

C24H23BrN4O4 — CID 170176743

IUPAC4-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
SMILESCOC(=O)CCC(=O)OCC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21
InChIInChI=1S/C24H23BrN4O4/c1-15-14-27-24-19(10-12-33-22(31)9-8-21(30)32-2)28-23(18-5-3-4-11-26-18)17-13-16(25)6-7-20(17)29(15)24/h3-7,11,13-14,19H,8-10,12H2,1-2H3/t19-/m0/s1
InChIKeyPBNMSPNUCRZLLA-IBGZPJMESA-N
MW511.38 g/mol
LogP4.12
Rot. Bonds7

About 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

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 (PubChem CID 170176743) has the molecular formula C24H23BrN4O4 and a molecular weight of 511.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID170176743
Molecular FormulaC24H23BrN4O4
Molecular Weight511.38 g/mol
Exact Mass510.09
IUPAC Name4-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
SMILESCOC(=O)CCC(=O)OCC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21
InChIInChI=1S/C24H23BrN4O4/c1-15-14-27-24-19(10-12-33-22(31)9-8-21(30)32-2)28-23(18-5-3-4-11-26-18)17-13-16(25)6-7-20(17)29(15)24/h3-7,11,13-14,19H,8-10,12H2,1-2H3/t19-/m0/s1
InChIKeyPBNMSPNUCRZLLA-IBGZPJMESA-N
XLogP4.12
TPSA95.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCC(=O)OCC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.
What is the InChIKey of 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?
The InChIKey is PBNMSPNUCRZLLA-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23BrN4O4/c1-15-14-27-24-19(10-12-33-22(31)9-8-21(30)32-2)28-23(18-5-3-4-11-26-18)17-13-16(25)6-7-20(17)29(15)24/h3-7,11,13-14,19H,8-10,12H2,1-2H3/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 511.38 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170176743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).