2-(7-carboxy-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepin-4-yl)acetate

C14H12N3O4- — CID 19591935

IUPAC2-(7-carboxy-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepin-4-yl)acetate
SMILESO=C([O-])CC1Nc2cc(C(=O)O)ccc2Cn2ccnc21
InChIInChI=1S/C14H13N3O4/c18-12(19)6-11-13-15-3-4-17(13)7-9-2-1-8(14(20)21)5-10(9)16-11/h1-5,11,16H,6-7H2,(H,18,19)(H,20,21)/p-1
InChIKeyWDEWGLYPTUYCEY-UHFFFAOYSA-M
MW286.27 g/mol
LogP0.24
Rot. Bonds3

About 2-(7-carboxy-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepin-4-yl)acetate

2-(7-carboxy-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepin-4-yl)acetate (PubChem CID 19591935) has the molecular formula C14H12N3O4- and a molecular weight of 286.27 g/mol. Its IUPAC name is 2-(7-carboxy-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepin-4-yl)acetate.

Molecular Properties

Compound Name2-(7-carboxy-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepin-4-yl)acetate
PubChem CID19591935
Molecular FormulaC14H12N3O4-
Molecular Weight286.27 g/mol
Exact Mass286.08
IUPAC Name2-(7-carboxy-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepin-4-yl)acetate
SMILESO=C([O-])CC1Nc2cc(C(=O)O)ccc2Cn2ccnc21
InChIInChI=1S/C14H13N3O4/c18-12(19)6-11-13-15-3-4-17(13)7-9-2-1-8(14(20)21)5-10(9)16-11/h1-5,11,16H,6-7H2,(H,18,19)(H,20,21)/p-1
InChIKeyWDEWGLYPTUYCEY-UHFFFAOYSA-M
XLogP0.24
TPSA107.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(7-carboxy-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepin-4-yl)acetate?
The IUPAC name of 2-(7-carboxy-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepin-4-yl)acetate (CID 19591935) is 2-(7-carboxy-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepin-4-yl)acetate.
What is the SMILES notation for 2-(7-carboxy-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepin-4-yl)acetate?
The canonical SMILES for 2-(7-carboxy-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepin-4-yl)acetate is O=C([O-])CC1Nc2cc(C(=O)O)ccc2Cn2ccnc21.
What is the InChIKey of 2-(7-carboxy-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepin-4-yl)acetate?
The InChIKey is WDEWGLYPTUYCEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N3O4/c18-12(19)6-11-13-15-3-4-17(13)7-9-2-1-8(14(20)21)5-10(9)16-11/h1-5,11,16H,6-7H2,(H,18,19)(H,20,21)/p-1.
What are the key properties of 2-(7-carboxy-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepin-4-yl)acetate?
2-(7-carboxy-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepin-4-yl)acetate has a molecular weight of 286.27 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-carboxy-5,10-dihydro-4H-imidazo[2,1-c][1,4]benzodiazepin-4-yl)acetate is sourced from PubChem (CID 19591935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).