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

C19H21Cl2N3O — CID 67029368

IUPACN-tert-butyl-3-(3,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESCC(C)(C)NC(=O)c1nn(-c2ccc(Cl)c(Cl)c2)c2c1C1CCC2C1
InChIInChI=1S/C19H21Cl2N3O/c1-19(2,3)22-18(25)16-15-10-4-5-11(8-10)17(15)24(23-16)12-6-7-13(20)14(21)9-12/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,25)
InChIKeyZOFCGHRRLVYZFP-UHFFFAOYSA-N
MW378.30 g/mol
LogP5.07
Rot. Bonds2

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

N-tert-butyl-3-(3,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (PubChem CID 67029368) has the molecular formula C19H21Cl2N3O and a molecular weight of 378.30 g/mol. Its IUPAC name is N-tert-butyl-3-(3,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-(3,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
PubChem CID67029368
Molecular FormulaC19H21Cl2N3O
Molecular Weight378.30 g/mol
Exact Mass377.11
IUPAC NameN-tert-butyl-3-(3,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESCC(C)(C)NC(=O)c1nn(-c2ccc(Cl)c(Cl)c2)c2c1C1CCC2C1
InChIInChI=1S/C19H21Cl2N3O/c1-19(2,3)22-18(25)16-15-10-4-5-11(8-10)17(15)24(23-16)12-6-7-13(20)14(21)9-12/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,25)
InChIKeyZOFCGHRRLVYZFP-UHFFFAOYSA-N
XLogP5.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.30
LogP ≤ 55.07
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-(3,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The IUPAC name of N-tert-butyl-3-(3,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (CID 67029368) is N-tert-butyl-3-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The canonical SMILES for N-tert-butyl-3-(3,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is CC(C)(C)NC(=O)c1nn(-c2ccc(Cl)c(Cl)c2)c2c1C1CCC2C1.
What is the InChIKey of N-tert-butyl-3-(3,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The InChIKey is ZOFCGHRRLVYZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O/c1-19(2,3)22-18(25)16-15-10-4-5-11(8-10)17(15)24(23-16)12-6-7-13(20)14(21)9-12/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,25).
What are the key properties of N-tert-butyl-3-(3,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
N-tert-butyl-3-(3,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide has a molecular weight of 378.30 g/mol, XLogP of 5.07, 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-(3,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 67029368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).