1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide

C31H36N6O4 — CID 59604862

IUPAC1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(=O)NCCCN5CCOCC5)n3C)CCO4)cc2[nH]1
InChIInChI=1S/C31H36N6O4/c1-21-33-25-6-4-23(19-26(25)34-21)22-5-9-29-24(18-22)20-37(14-17-41-29)31(39)28-8-7-27(35(28)2)30(38)32-10-3-11-36-12-15-40-16-13-36/h4-9,18-19H,3,10-17,20H2,1-2H3,(H,32,38)(H,33,34)
InChIKeyRESPPXBUBFZUON-UHFFFAOYSA-N
MW556.67 g/mol
LogP3.36
Rot. Bonds7

About 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide

1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide (PubChem CID 59604862) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 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]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
PubChem CID59604862
Molecular FormulaC31H36N6O4
Molecular Weight556.67 g/mol
Exact Mass556.28
IUPAC Name1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(=O)NCCCN5CCOCC5)n3C)CCO4)cc2[nH]1
InChIInChI=1S/C31H36N6O4/c1-21-33-25-6-4-23(19-26(25)34-21)22-5-9-29-24(18-22)20-37(14-17-41-29)31(39)28-8-7-27(35(28)2)30(38)32-10-3-11-36-12-15-40-16-13-36/h4-9,18-19H,3,10-17,20H2,1-2H3,(H,32,38)(H,33,34)
InChIKeyRESPPXBUBFZUON-UHFFFAOYSA-N
XLogP3.36
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide (CID 59604862) is 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide.
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]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(C(=O)NCCCN5CCOCC5)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]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide?
The InChIKey is RESPPXBUBFZUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-21-33-25-6-4-23(19-26(25)34-21)22-5-9-29-24(18-22)20-37(14-17-41-29)31(39)28-8-7-27(35(28)2)30(38)32-10-3-11-36-12-15-40-16-13-36/h4-9,18-19H,3,10-17,20H2,1-2H3,(H,32,38)(H,33,34).
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]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide?
1-methyl-5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide is sourced from PubChem (CID 59604862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).