4-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-4-oxobutanoic acid

C16H21N3O3 — CID 98780531

IUPAC4-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(CC2CC2)c2ncccc2C1
InChIInChI=1S/C16H21N3O3/c20-14(5-6-15(21)22)18-8-9-19(10-12-3-4-12)16-13(11-18)2-1-7-17-16/h1-2,7,12H,3-6,8-11H2,(H,21,22)
InChIKeyJNSPDYITLYWJDL-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.50
Rot. Bonds5

About 4-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-4-oxobutanoic acid

4-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-4-oxobutanoic acid (PubChem CID 98780531) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-4-oxobutanoic acid
PubChem CID98780531
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name4-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(CC2CC2)c2ncccc2C1
InChIInChI=1S/C16H21N3O3/c20-14(5-6-15(21)22)18-8-9-19(10-12-3-4-12)16-13(11-18)2-1-7-17-16/h1-2,7,12H,3-6,8-11H2,(H,21,22)
InChIKeyJNSPDYITLYWJDL-UHFFFAOYSA-N
XLogP1.50
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-4-oxobutanoic acid (CID 98780531) is 4-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCN(CC2CC2)c2ncccc2C1.
What is the InChIKey of 4-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-4-oxobutanoic acid?
The InChIKey is JNSPDYITLYWJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-14(5-6-15(21)22)18-8-9-19(10-12-3-4-12)16-13(11-18)2-1-7-17-16/h1-2,7,12H,3-6,8-11H2,(H,21,22).
What are the key properties of 4-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-4-oxobutanoic acid?
4-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-4-oxobutanoic acid has a molecular weight of 303.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-4-oxobutanoic acid is sourced from PubChem (CID 98780531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).