N-(4-aminophenyl)-N,2,6-trimethyl-4-oxofuro[2,3-b]azepine-3-carboxamide

C18H17N3O3 — CID 89210511

IUPACN-(4-aminophenyl)-N,2,6-trimethyl-4-oxofuro[2,3-b]azepine-3-carboxamide
SMILESCc1cnc2oc(C)c(C(=O)N(C)c3ccc(N)cc3)c2c(=O)c1
InChIInChI=1S/C18H17N3O3/c1-10-8-14(22)16-15(11(2)24-17(16)20-9-10)18(23)21(3)13-6-4-12(19)5-7-13/h4-9H,19H2,1-3H3
InChIKeyYFTJSMRPZWXJJH-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.66
Rot. Bonds2

About N-(4-aminophenyl)-N,2,6-trimethyl-4-oxofuro[2,3-b]azepine-3-carboxamide

N-(4-aminophenyl)-N,2,6-trimethyl-4-oxofuro[2,3-b]azepine-3-carboxamide (PubChem CID 89210511) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-(4-aminophenyl)-N,2,6-trimethyl-4-oxofuro[2,3-b]azepine-3-carboxamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-N,2,6-trimethyl-4-oxofuro[2,3-b]azepine-3-carboxamide
PubChem CID89210511
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-(4-aminophenyl)-N,2,6-trimethyl-4-oxofuro[2,3-b]azepine-3-carboxamide
SMILESCc1cnc2oc(C)c(C(=O)N(C)c3ccc(N)cc3)c2c(=O)c1
InChIInChI=1S/C18H17N3O3/c1-10-8-14(22)16-15(11(2)24-17(16)20-9-10)18(23)21(3)13-6-4-12(19)5-7-13/h4-9H,19H2,1-3H3
InChIKeyYFTJSMRPZWXJJH-UHFFFAOYSA-N
XLogP2.66
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-N,2,6-trimethyl-4-oxofuro[2,3-b]azepine-3-carboxamide?
The IUPAC name of N-(4-aminophenyl)-N,2,6-trimethyl-4-oxofuro[2,3-b]azepine-3-carboxamide (CID 89210511) is N-(4-aminophenyl)-N,2,6-trimethyl-4-oxofuro[2,3-b]azepine-3-carboxamide.
What is the SMILES notation for N-(4-aminophenyl)-N,2,6-trimethyl-4-oxofuro[2,3-b]azepine-3-carboxamide?
The canonical SMILES for N-(4-aminophenyl)-N,2,6-trimethyl-4-oxofuro[2,3-b]azepine-3-carboxamide is Cc1cnc2oc(C)c(C(=O)N(C)c3ccc(N)cc3)c2c(=O)c1.
What is the InChIKey of N-(4-aminophenyl)-N,2,6-trimethyl-4-oxofuro[2,3-b]azepine-3-carboxamide?
The InChIKey is YFTJSMRPZWXJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-10-8-14(22)16-15(11(2)24-17(16)20-9-10)18(23)21(3)13-6-4-12(19)5-7-13/h4-9H,19H2,1-3H3.
What are the key properties of N-(4-aminophenyl)-N,2,6-trimethyl-4-oxofuro[2,3-b]azepine-3-carboxamide?
N-(4-aminophenyl)-N,2,6-trimethyl-4-oxofuro[2,3-b]azepine-3-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-N,2,6-trimethyl-4-oxofuro[2,3-b]azepine-3-carboxamide is sourced from PubChem (CID 89210511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).