N-[2-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]phenyl]acetamide

C28H25N3O2 — CID 57171432

IUPACN-[2-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1-c1ccc(C(=O)C2Nc3ccccc3Cn3cccc32)cc1C
InChIInChI=1S/C28H25N3O2/c1-18-16-20(13-14-22(18)23-9-4-6-11-25(23)29-19(2)32)28(33)27-26-12-7-15-31(26)17-21-8-3-5-10-24(21)30-27/h3-16,27,30H,17H2,1-2H3,(H,29,32)
InChIKeyUEFZSSKRHCDPSJ-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.82
Rot. Bonds4

About N-[2-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]phenyl]acetamide

N-[2-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]phenyl]acetamide (PubChem CID 57171432) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[2-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]phenyl]acetamide
PubChem CID57171432
Molecular FormulaC28H25N3O2
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC NameN-[2-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1-c1ccc(C(=O)C2Nc3ccccc3Cn3cccc32)cc1C
InChIInChI=1S/C28H25N3O2/c1-18-16-20(13-14-22(18)23-9-4-6-11-25(23)29-19(2)32)28(33)27-26-12-7-15-31(26)17-21-8-3-5-10-24(21)30-27/h3-16,27,30H,17H2,1-2H3,(H,29,32)
InChIKeyUEFZSSKRHCDPSJ-UHFFFAOYSA-N
XLogP5.82
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]phenyl]acetamide?
The IUPAC name of N-[2-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]phenyl]acetamide (CID 57171432) is N-[2-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]phenyl]acetamide?
The canonical SMILES for N-[2-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]phenyl]acetamide is CC(=O)Nc1ccccc1-c1ccc(C(=O)C2Nc3ccccc3Cn3cccc32)cc1C.
What is the InChIKey of N-[2-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]phenyl]acetamide?
The InChIKey is UEFZSSKRHCDPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2/c1-18-16-20(13-14-22(18)23-9-4-6-11-25(23)29-19(2)32)28(33)27-26-12-7-15-31(26)17-21-8-3-5-10-24(21)30-27/h3-16,27,30H,17H2,1-2H3,(H,29,32).
What are the key properties of N-[2-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]phenyl]acetamide?
N-[2-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]phenyl]acetamide has a molecular weight of 435.53 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]phenyl]acetamide is sourced from PubChem (CID 57171432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).