hexanedioic acid;methyl 5-[3-[(4S)-8-bromo-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]-4-fluoro-2-methoxy-5-methylhexanoate

C36H44BrFN4O10 — CID 167707419

IUPAChexanedioic acid;methyl 5-[3-[(4S)-8-bromo-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]-4-fluoro-2-methoxy-5-methylhexanoate
SMILESCOC(=O)C(CC(F)C(C)(C)OC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)c(OC)cc2-n2c(C)cnc21)OC.O=C(O)CCCCC(=O)O
InChIInChI=1S/C30H34BrFN4O6.C6H10O4/c1-17-16-34-28-21(10-11-26(37)42-30(2,3)25(32)15-24(40-5)29(38)41-6)35-27(20-9-7-8-12-33-20)18-13-19(31)23(39-4)14-22(18)36(17)28;7-5(8)3-1-2-4-6(9)10/h7-9,12-14,16,21,24-25H,10-11,15H2,1-6H3;1-4H2,(H,7,8)(H,9,10)/t21-,24?,25?;/m0./s1
InChIKeyZHRCPKWLIRMDES-FYKZQNHVSA-N
MW791.67 g/mol
LogP5.97
Rot. Bonds16

About hexanedioic acid;methyl 5-[3-[(4S)-8-bromo-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]-4-fluoro-2-methoxy-5-methylhexanoate

hexanedioic acid;methyl 5-[3-[(4S)-8-bromo-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]-4-fluoro-2-methoxy-5-methylhexanoate (PubChem CID 167707419) has the molecular formula C36H44BrFN4O10 and a molecular weight of 791.67 g/mol. Its IUPAC name is hexanedioic acid;methyl 5-[3-[(4S)-8-bromo-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]-4-fluoro-2-methoxy-5-methylhexanoate.

Molecular Properties

Compound Namehexanedioic acid;methyl 5-[3-[(4S)-8-bromo-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]-4-fluoro-2-methoxy-5-methylhexanoate
PubChem CID167707419
Molecular FormulaC36H44BrFN4O10
Molecular Weight791.67 g/mol
Exact Mass790.22
IUPAC Namehexanedioic acid;methyl 5-[3-[(4S)-8-bromo-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]-4-fluoro-2-methoxy-5-methylhexanoate
SMILESCOC(=O)C(CC(F)C(C)(C)OC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)c(OC)cc2-n2c(C)cnc21)OC.O=C(O)CCCCC(=O)O
InChIInChI=1S/C30H34BrFN4O6.C6H10O4/c1-17-16-34-28-21(10-11-26(37)42-30(2,3)25(32)15-24(40-5)29(38)41-6)35-27(20-9-7-8-12-33-20)18-13-19(31)23(39-4)14-22(18)36(17)28;7-5(8)3-1-2-4-6(9)10/h7-9,12-14,16,21,24-25H,10-11,15H2,1-6H3;1-4H2,(H,7,8)(H,9,10)/t21-,24?,25?;/m0./s1
InChIKeyZHRCPKWLIRMDES-FYKZQNHVSA-N
XLogP5.97
TPSA188.73 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.67
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze hexanedioic acid;methyl 5-[3-[(4S)-8-bromo-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]-4-fluoro-2-methoxy-5-methylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;methyl 5-[3-[(4S)-8-bromo-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]-4-fluoro-2-methoxy-5-methylhexanoate?
The IUPAC name of hexanedioic acid;methyl 5-[3-[(4S)-8-bromo-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]-4-fluoro-2-methoxy-5-methylhexanoate (CID 167707419) is hexanedioic acid;methyl 5-[3-[(4S)-8-bromo-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]-4-fluoro-2-methoxy-5-methylhexanoate.
What is the SMILES notation for hexanedioic acid;methyl 5-[3-[(4S)-8-bromo-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]-4-fluoro-2-methoxy-5-methylhexanoate?
The canonical SMILES for hexanedioic acid;methyl 5-[3-[(4S)-8-bromo-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]-4-fluoro-2-methoxy-5-methylhexanoate is COC(=O)C(CC(F)C(C)(C)OC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)c(OC)cc2-n2c(C)cnc21)OC.O=C(O)CCCCC(=O)O.
What is the InChIKey of hexanedioic acid;methyl 5-[3-[(4S)-8-bromo-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]-4-fluoro-2-methoxy-5-methylhexanoate?
The InChIKey is ZHRCPKWLIRMDES-FYKZQNHVSA-N. The full InChI is InChI=1S/C30H34BrFN4O6.C6H10O4/c1-17-16-34-28-21(10-11-26(37)42-30(2,3)25(32)15-24(40-5)29(38)41-6)35-27(20-9-7-8-12-33-20)18-13-19(31)23(39-4)14-22(18)36(17)28;7-5(8)3-1-2-4-6(9)10/h7-9,12-14,16,21,24-25H,10-11,15H2,1-6H3;1-4H2,(H,7,8)(H,9,10)/t21-,24?,25?;/m0./s1.
What are the key properties of hexanedioic acid;methyl 5-[3-[(4S)-8-bromo-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]-4-fluoro-2-methoxy-5-methylhexanoate?
hexanedioic acid;methyl 5-[3-[(4S)-8-bromo-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]-4-fluoro-2-methoxy-5-methylhexanoate has a molecular weight of 791.67 g/mol, XLogP of 5.97, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;methyl 5-[3-[(4S)-8-bromo-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]-4-fluoro-2-methoxy-5-methylhexanoate is sourced from PubChem (CID 167707419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).