4-(2,1,3-benzoxadiazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C16H14N4O3 — CID 164611502

IUPAC4-(2,1,3-benzoxadiazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(Cc2ccc3nonc3c2)c2ccccc2O1
InChIInChI=1S/C16H14N4O3/c17-16(21)15-9-20(13-3-1-2-4-14(13)22-15)8-10-5-6-11-12(7-10)19-23-18-11/h1-7,15H,8-9H2,(H2,17,21)
InChIKeyBVWCRNQVNSHOFA-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.48
Rot. Bonds3

About 4-(2,1,3-benzoxadiazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(2,1,3-benzoxadiazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 164611502) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-(2,1,3-benzoxadiazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(2,1,3-benzoxadiazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID164611502
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name4-(2,1,3-benzoxadiazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(Cc2ccc3nonc3c2)c2ccccc2O1
InChIInChI=1S/C16H14N4O3/c17-16(21)15-9-20(13-3-1-2-4-14(13)22-15)8-10-5-6-11-12(7-10)19-23-18-11/h1-7,15H,8-9H2,(H2,17,21)
InChIKeyBVWCRNQVNSHOFA-UHFFFAOYSA-N
XLogP1.48
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzoxadiazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(2,1,3-benzoxadiazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 164611502) is 4-(2,1,3-benzoxadiazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(2,1,3-benzoxadiazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(2,1,3-benzoxadiazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)C1CN(Cc2ccc3nonc3c2)c2ccccc2O1.
What is the InChIKey of 4-(2,1,3-benzoxadiazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is BVWCRNQVNSHOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c17-16(21)15-9-20(13-3-1-2-4-14(13)22-15)8-10-5-6-11-12(7-10)19-23-18-11/h1-7,15H,8-9H2,(H2,17,21).
What are the key properties of 4-(2,1,3-benzoxadiazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(2,1,3-benzoxadiazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 310.31 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzoxadiazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 164611502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).