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

C24H22N4O4 — CID 59604866

IUPAC1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(=O)O)n3C)CCO4)cc2[nH]1
InChIInChI=1S/C24H22N4O4/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)
InChIKeyDIHKOZDQWGJWNO-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.61
Rot. Bonds3

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

1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid (PubChem CID 59604866) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid
PubChem CID59604866
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(=O)O)n3C)CCO4)cc2[nH]1
InChIInChI=1S/C24H22N4O4/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)
InChIKeyDIHKOZDQWGJWNO-UHFFFAOYSA-N
XLogP3.61
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid (CID 59604866) is 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(=O)O)n3C)CCO4)cc2[nH]1.
What is the InChIKey of 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid?
The InChIKey is DIHKOZDQWGJWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/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).
What are the key properties of 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid?
1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid has a molecular weight of 430.46 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59604866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).