2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

C17H21N2O5- — CID 23297695

IUPAC2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
SMILESCC(C)CCN1Cc2ccc(C(=O)O)cc2NC(CC(=O)[O-])C1=O
InChIInChI=1S/C17H22N2O5/c1-10(2)5-6-19-9-12-4-3-11(17(23)24)7-13(12)18-14(16(19)22)8-15(20)21/h3-4,7,10,14,18H,5-6,8-9H2,1-2H3,(H,20,21)(H,23,24)/p-1
InChIKeyGFMZNMTUCOPXCO-UHFFFAOYSA-M
MW333.36 g/mol
LogP0.69
Rot. Bonds6

About 2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (PubChem CID 23297695) has the molecular formula C17H21N2O5- and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Name2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
PubChem CID23297695
Molecular FormulaC17H21N2O5-
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
SMILESCC(C)CCN1Cc2ccc(C(=O)O)cc2NC(CC(=O)[O-])C1=O
InChIInChI=1S/C17H22N2O5/c1-10(2)5-6-19-9-12-4-3-11(17(23)24)7-13(12)18-14(16(19)22)8-15(20)21/h3-4,7,10,14,18H,5-6,8-9H2,1-2H3,(H,20,21)(H,23,24)/p-1
InChIKeyGFMZNMTUCOPXCO-UHFFFAOYSA-M
XLogP0.69
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
The IUPAC name of 2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (CID 23297695) is 2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.
What is the SMILES notation for 2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
The canonical SMILES for 2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is CC(C)CCN1Cc2ccc(C(=O)O)cc2NC(CC(=O)[O-])C1=O.
What is the InChIKey of 2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
The InChIKey is GFMZNMTUCOPXCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22N2O5/c1-10(2)5-6-19-9-12-4-3-11(17(23)24)7-13(12)18-14(16(19)22)8-15(20)21/h3-4,7,10,14,18H,5-6,8-9H2,1-2H3,(H,20,21)(H,23,24)/p-1.
What are the key properties of 2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate has a molecular weight of 333.36 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 23297695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).