N-tert-butyl-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

C19H22ClN3O — CID 67029731

IUPACN-tert-butyl-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESCC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1C1CCC2C1
InChIInChI=1S/C19H22ClN3O/c1-19(2,3)21-18(24)16-15-11-4-5-12(10-11)17(15)23(22-16)14-8-6-13(20)7-9-14/h6-9,11-12H,4-5,10H2,1-3H3,(H,21,24)
InChIKeyFRORTYGPFAFNJQ-UHFFFAOYSA-N
MW343.86 g/mol
LogP4.42
Rot. Bonds2

About N-tert-butyl-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

N-tert-butyl-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (PubChem CID 67029731) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is N-tert-butyl-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
PubChem CID67029731
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC NameN-tert-butyl-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESCC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1C1CCC2C1
InChIInChI=1S/C19H22ClN3O/c1-19(2,3)21-18(24)16-15-11-4-5-12(10-11)17(15)23(22-16)14-8-6-13(20)7-9-14/h6-9,11-12H,4-5,10H2,1-3H3,(H,21,24)
InChIKeyFRORTYGPFAFNJQ-UHFFFAOYSA-N
XLogP4.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The IUPAC name of N-tert-butyl-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (CID 67029731) is N-tert-butyl-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for N-tert-butyl-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The canonical SMILES for N-tert-butyl-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is CC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1C1CCC2C1.
What is the InChIKey of N-tert-butyl-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The InChIKey is FRORTYGPFAFNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O/c1-19(2,3)21-18(24)16-15-11-4-5-12(10-11)17(15)23(22-16)14-8-6-13(20)7-9-14/h6-9,11-12H,4-5,10H2,1-3H3,(H,21,24).
What are the key properties of N-tert-butyl-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
N-tert-butyl-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide has a molecular weight of 343.86 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 67029731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).