N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[3-methyl-4-(2-methylphenyl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

C38H33N5O4 — CID 11999851

IUPACN-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[3-methyl-4-(2-methylphenyl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESCOc1ccc(-c2nc(CNC(=O)c3ccc4n3Cc3ccccc3N(C(=O)c3ccc(-c5ccccc5C)c(C)c3)C4)no2)cc1
InChIInChI=1S/C38H33N5O4/c1-24-8-4-6-10-31(24)32-18-14-27(20-25(32)2)38(45)43-23-29-15-19-34(42(29)22-28-9-5-7-11-33(28)43)36(44)39-21-35-40-37(47-41-35)26-12-16-30(46-3)17-13-26/h4-20H,21-23H2,1-3H3,(H,39,44)
InChIKeyUIHJMKWERBYPEI-UHFFFAOYSA-N
MW623.71 g/mol
LogP6.97
Rot. Bonds7

About N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[3-methyl-4-(2-methylphenyl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[3-methyl-4-(2-methylphenyl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 11999851) has the molecular formula C38H33N5O4 and a molecular weight of 623.71 g/mol. Its IUPAC name is N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[3-methyl-4-(2-methylphenyl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[3-methyl-4-(2-methylphenyl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
PubChem CID11999851
Molecular FormulaC38H33N5O4
Molecular Weight623.71 g/mol
Exact Mass623.25
IUPAC NameN-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[3-methyl-4-(2-methylphenyl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESCOc1ccc(-c2nc(CNC(=O)c3ccc4n3Cc3ccccc3N(C(=O)c3ccc(-c5ccccc5C)c(C)c3)C4)no2)cc1
InChIInChI=1S/C38H33N5O4/c1-24-8-4-6-10-31(24)32-18-14-27(20-25(32)2)38(45)43-23-29-15-19-34(42(29)22-28-9-5-7-11-33(28)43)36(44)39-21-35-40-37(47-41-35)26-12-16-30(46-3)17-13-26/h4-20H,21-23H2,1-3H3,(H,39,44)
InChIKeyUIHJMKWERBYPEI-UHFFFAOYSA-N
XLogP6.97
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.71
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(3-methoxyphenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 10209171
5-[3-methoxy-4-(2-methylphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 10143683
5-[3-methyl-4-(2-methylphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 10187194
5-[4-(2-fluorophenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 15951707
5-[4-[2-(1-hydroxyethyl)phenyl]-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 15952180
3,5-dimethoxy-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 51233804
5-[3-methoxy-4-(2-methoxyphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 10120754
N-[2-(dimethylamino)ethyl]-N-methyl-5-(3-methyl-4-phenylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 10142090
3-methoxy-N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 53049063
N-(pyridin-3-ylmethyl)-5-(4-pyrimidin-5-ylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 15952868
5-[4-(4-methylthiophen-2-yl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 15952768
5-[5-chloro-2-methoxy-4-(3-methoxyphenyl)benzoyl]-N-(pyridin-4-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 22053672

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[3-methyl-4-(2-methylphenyl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The IUPAC name of N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[3-methyl-4-(2-methylphenyl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 11999851) is N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[3-methyl-4-(2-methylphenyl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.
What is the SMILES notation for N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[3-methyl-4-(2-methylphenyl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The canonical SMILES for N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[3-methyl-4-(2-methylphenyl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is COc1ccc(-c2nc(CNC(=O)c3ccc4n3Cc3ccccc3N(C(=O)c3ccc(-c5ccccc5C)c(C)c3)C4)no2)cc1.
What is the InChIKey of N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[3-methyl-4-(2-methylphenyl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The InChIKey is UIHJMKWERBYPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N5O4/c1-24-8-4-6-10-31(24)32-18-14-27(20-25(32)2)38(45)43-23-29-15-19-34(42(29)22-28-9-5-7-11-33(28)43)36(44)39-21-35-40-37(47-41-35)26-12-16-30(46-3)17-13-26/h4-20H,21-23H2,1-3H3,(H,39,44).
What are the key properties of N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[3-methyl-4-(2-methylphenyl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[3-methyl-4-(2-methylphenyl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 623.71 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[3-methyl-4-(2-methylphenyl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 11999851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).