lithium 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate

C24H21LiN4O4 — CID 68773020

IUPAClithium 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(=O)[O-])n3C)CCO4)cc2[nH]1.[Li+]
InChIInChI=1S/C24H22N4O4.Li/c1-14-25-18-5-3-16(12-19(18)26-14)15-4-8-22-17(11-15)13-28(9-10-32-22)23(29)20-6-7-21(24(30)31)27(20)2;/h3-8,11-12H,9-10,13H2,1-2H3,(H,25,26)(H,30,31);/q;+1/p-1
InChIKeyNMCGXLUMAOYAGD-UHFFFAOYSA-M
MW436.40 g/mol
LogP-0.72
Rot. Bonds3

About lithium 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate

lithium 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate (PubChem CID 68773020) has the molecular formula C24H21LiN4O4 and a molecular weight of 436.40 g/mol. Its IUPAC name is lithium 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namelithium 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate
PubChem CID68773020
Molecular FormulaC24H21LiN4O4
Molecular Weight436.40 g/mol
Exact Mass436.17
IUPAC Namelithium 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(=O)[O-])n3C)CCO4)cc2[nH]1.[Li+]
InChIInChI=1S/C24H22N4O4.Li/c1-14-25-18-5-3-16(12-19(18)26-14)15-4-8-22-17(11-15)13-28(9-10-32-22)23(29)20-6-7-21(24(30)31)27(20)2;/h3-8,11-12H,9-10,13H2,1-2H3,(H,25,26)(H,30,31);/q;+1/p-1
InChIKeyNMCGXLUMAOYAGD-UHFFFAOYSA-M
XLogP-0.72
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of lithium 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate?
The IUPAC name of lithium 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate (CID 68773020) is lithium 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate.
What is the SMILES notation for lithium 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate?
The canonical SMILES for lithium 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(=O)[O-])n3C)CCO4)cc2[nH]1.[Li+].
What is the InChIKey of lithium 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate?
The InChIKey is NMCGXLUMAOYAGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22N4O4.Li/c1-14-25-18-5-3-16(12-19(18)26-14)15-4-8-22-17(11-15)13-28(9-10-32-22)23(29)20-6-7-21(24(30)31)27(20)2;/h3-8,11-12H,9-10,13H2,1-2H3,(H,25,26)(H,30,31);/q;+1/p-1.
What are the key properties of lithium 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate?
lithium 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate has a molecular weight of 436.40 g/mol, XLogP of -0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylate is sourced from PubChem (CID 68773020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).