2-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)acetamide

C14H13N3O — CID 150597241

IUPAC2-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)acetamide
SMILESNC(=O)CC1=CCN2C=c3ccccc3=NC=C12
InChIInChI=1S/C14H13N3O/c15-14(18)7-10-5-6-17-9-11-3-1-2-4-12(11)16-8-13(10)17/h1-5,8-9H,6-7H2,(H2,15,18)
InChIKeyIRCKNRFMKBFKNY-UHFFFAOYSA-N
MW239.28 g/mol
LogP0.02
Rot. Bonds2

About 2-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)acetamide

2-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)acetamide (PubChem CID 150597241) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)acetamide.

Molecular Properties

Compound Name2-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)acetamide
PubChem CID150597241
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)acetamide
SMILESNC(=O)CC1=CCN2C=c3ccccc3=NC=C12
InChIInChI=1S/C14H13N3O/c15-14(18)7-10-5-6-17-9-11-3-1-2-4-12(11)16-8-13(10)17/h1-5,8-9H,6-7H2,(H2,15,18)
InChIKeyIRCKNRFMKBFKNY-UHFFFAOYSA-N
XLogP0.02
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)acetamide?
The IUPAC name of 2-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)acetamide (CID 150597241) is 2-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)acetamide.
What is the SMILES notation for 2-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)acetamide?
The canonical SMILES for 2-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)acetamide is NC(=O)CC1=CCN2C=c3ccccc3=NC=C12.
What is the InChIKey of 2-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)acetamide?
The InChIKey is IRCKNRFMKBFKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c15-14(18)7-10-5-6-17-9-11-3-1-2-4-12(11)16-8-13(10)17/h1-5,8-9H,6-7H2,(H2,15,18).
What are the key properties of 2-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)acetamide?
2-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)acetamide has a molecular weight of 239.28 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)acetamide is sourced from PubChem (CID 150597241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).