N-benzyl-9,11-dichloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide

C19H13Cl2N3O2 — CID 56946186

IUPACN-benzyl-9,11-dichloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
SMILESCN1C(=O)c2cc(C(=O)NCc3ccccc3)nc3c(Cl)cc(Cl)c1c23
InChIInChI=1S/C19H13Cl2N3O2/c1-24-17-13(21)8-12(20)16-15(17)11(19(24)26)7-14(23-16)18(25)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,22,25)
InChIKeyQMQRWHDSXZRHRJ-UHFFFAOYSA-N
MW386.24 g/mol
LogP4.06
Rot. Bonds3

About N-benzyl-9,11-dichloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide

N-benzyl-9,11-dichloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide (PubChem CID 56946186) has the molecular formula C19H13Cl2N3O2 and a molecular weight of 386.24 g/mol. Its IUPAC name is N-benzyl-9,11-dichloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-9,11-dichloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
PubChem CID56946186
Molecular FormulaC19H13Cl2N3O2
Molecular Weight386.24 g/mol
Exact Mass385.04
IUPAC NameN-benzyl-9,11-dichloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
SMILESCN1C(=O)c2cc(C(=O)NCc3ccccc3)nc3c(Cl)cc(Cl)c1c23
InChIInChI=1S/C19H13Cl2N3O2/c1-24-17-13(21)8-12(20)16-15(17)11(19(24)26)7-14(23-16)18(25)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,22,25)
InChIKeyQMQRWHDSXZRHRJ-UHFFFAOYSA-N
XLogP4.06
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-9,11-dichloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
The IUPAC name of N-benzyl-9,11-dichloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide (CID 56946186) is N-benzyl-9,11-dichloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide.
What is the SMILES notation for N-benzyl-9,11-dichloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
The canonical SMILES for N-benzyl-9,11-dichloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide is CN1C(=O)c2cc(C(=O)NCc3ccccc3)nc3c(Cl)cc(Cl)c1c23.
What is the InChIKey of N-benzyl-9,11-dichloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
The InChIKey is QMQRWHDSXZRHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O2/c1-24-17-13(21)8-12(20)16-15(17)11(19(24)26)7-14(23-16)18(25)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,22,25).
What are the key properties of N-benzyl-9,11-dichloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
N-benzyl-9,11-dichloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide has a molecular weight of 386.24 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9,11-dichloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide is sourced from PubChem (CID 56946186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).