N-[4-(2-chlorophenyl)-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]-3-methoxy-2-methylbenzamide

C23H22ClN3O2 — CID 10158336

IUPACN-[4-(2-chlorophenyl)-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]-3-methoxy-2-methylbenzamide
SMILESCOc1cccc(C(=O)Nn2c(-c3ccccc3Cl)nc3c2C2CCC3C2)c1C
InChIInChI=1S/C23H22ClN3O2/c1-13-16(7-5-9-19(13)29-2)23(28)26-27-21-15-11-10-14(12-15)20(21)25-22(27)17-6-3-4-8-18(17)24/h3-9,14-15H,10-12H2,1-2H3,(H,26,28)
InChIKeyFQQDOFKOLUJBSV-UHFFFAOYSA-N
MW407.90 g/mol
LogP5.27
Rot. Bonds4

About N-[4-(2-chlorophenyl)-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]-3-methoxy-2-methylbenzamide

N-[4-(2-chlorophenyl)-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]-3-methoxy-2-methylbenzamide (PubChem CID 10158336) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]-3-methoxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]-3-methoxy-2-methylbenzamide
PubChem CID10158336
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC NameN-[4-(2-chlorophenyl)-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]-3-methoxy-2-methylbenzamide
SMILESCOc1cccc(C(=O)Nn2c(-c3ccccc3Cl)nc3c2C2CCC3C2)c1C
InChIInChI=1S/C23H22ClN3O2/c1-13-16(7-5-9-19(13)29-2)23(28)26-27-21-15-11-10-14(12-15)20(21)25-22(27)17-6-3-4-8-18(17)24/h3-9,14-15H,10-12H2,1-2H3,(H,26,28)
InChIKeyFQQDOFKOLUJBSV-UHFFFAOYSA-N
XLogP5.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]-3-methoxy-2-methylbenzamide?
The IUPAC name of N-[4-(2-chlorophenyl)-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]-3-methoxy-2-methylbenzamide (CID 10158336) is N-[4-(2-chlorophenyl)-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]-3-methoxy-2-methylbenzamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]-3-methoxy-2-methylbenzamide?
The canonical SMILES for N-[4-(2-chlorophenyl)-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]-3-methoxy-2-methylbenzamide is COc1cccc(C(=O)Nn2c(-c3ccccc3Cl)nc3c2C2CCC3C2)c1C.
What is the InChIKey of N-[4-(2-chlorophenyl)-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]-3-methoxy-2-methylbenzamide?
The InChIKey is FQQDOFKOLUJBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-13-16(7-5-9-19(13)29-2)23(28)26-27-21-15-11-10-14(12-15)20(21)25-22(27)17-6-3-4-8-18(17)24/h3-9,14-15H,10-12H2,1-2H3,(H,26,28).
What are the key properties of N-[4-(2-chlorophenyl)-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]-3-methoxy-2-methylbenzamide?
N-[4-(2-chlorophenyl)-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]-3-methoxy-2-methylbenzamide has a molecular weight of 407.90 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]-3-methoxy-2-methylbenzamide is sourced from PubChem (CID 10158336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).