ethyl N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)amino]carbamate

C14H18N4O5 — CID 14627732

IUPACethyl N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)amino]carbamate
SMILESCCOC(=O)NNC1c2cc3nonc3cc2OC(C)(C)C1O
InChIInChI=1S/C14H18N4O5/c1-4-21-13(20)16-15-11-7-5-8-9(18-23-17-8)6-10(7)22-14(2,3)12(11)19/h5-6,11-12,15,19H,4H2,1-3H3,(H,16,20)
InChIKeyBSLOFANGTGGDAE-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.05
Rot. Bonds3

About ethyl N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)amino]carbamate

ethyl N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)amino]carbamate (PubChem CID 14627732) has the molecular formula C14H18N4O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is ethyl N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)amino]carbamate
PubChem CID14627732
Molecular FormulaC14H18N4O5
Molecular Weight322.32 g/mol
Exact Mass322.13
IUPAC Nameethyl N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)amino]carbamate
SMILESCCOC(=O)NNC1c2cc3nonc3cc2OC(C)(C)C1O
InChIInChI=1S/C14H18N4O5/c1-4-21-13(20)16-15-11-7-5-8-9(18-23-17-8)6-10(7)22-14(2,3)12(11)19/h5-6,11-12,15,19H,4H2,1-3H3,(H,16,20)
InChIKeyBSLOFANGTGGDAE-UHFFFAOYSA-N
XLogP1.05
TPSA118.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)amino]carbamate?
The IUPAC name of ethyl N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)amino]carbamate (CID 14627732) is ethyl N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)amino]carbamate.
What is the SMILES notation for ethyl N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)amino]carbamate?
The canonical SMILES for ethyl N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)amino]carbamate is CCOC(=O)NNC1c2cc3nonc3cc2OC(C)(C)C1O.
What is the InChIKey of ethyl N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)amino]carbamate?
The InChIKey is BSLOFANGTGGDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5/c1-4-21-13(20)16-15-11-7-5-8-9(18-23-17-8)6-10(7)22-14(2,3)12(11)19/h5-6,11-12,15,19H,4H2,1-3H3,(H,16,20).
What are the key properties of ethyl N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)amino]carbamate?
ethyl N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)amino]carbamate has a molecular weight of 322.32 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)amino]carbamate is sourced from PubChem (CID 14627732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).