(1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

C17H14BrN5O — CID 168862515

IUPAC(1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESN#Cc1ccc(NC(=O)N2[C@@H]3CC[C@H]2c2cncnc2C3)cc1Br
InChIInChI=1S/C17H14BrN5O/c18-14-5-11(2-1-10(14)7-19)22-17(24)23-12-3-4-16(23)13-8-20-9-21-15(13)6-12/h1-2,5,8-9,12,16H,3-4,6H2,(H,22,24)/t12-,16+/m1/s1
InChIKeyGPOZDPHTUAWKGK-WBMJQRKESA-N
MW384.24 g/mol
LogP3.40
Rot. Bonds1

About (1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

(1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (PubChem CID 168862515) has the molecular formula C17H14BrN5O and a molecular weight of 384.24 g/mol. Its IUPAC name is (1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name(1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
PubChem CID168862515
Molecular FormulaC17H14BrN5O
Molecular Weight384.24 g/mol
Exact Mass383.04
IUPAC Name(1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESN#Cc1ccc(NC(=O)N2[C@@H]3CC[C@H]2c2cncnc2C3)cc1Br
InChIInChI=1S/C17H14BrN5O/c18-14-5-11(2-1-10(14)7-19)22-17(24)23-12-3-4-16(23)13-8-20-9-21-15(13)6-12/h1-2,5,8-9,12,16H,3-4,6H2,(H,22,24)/t12-,16+/m1/s1
InChIKeyGPOZDPHTUAWKGK-WBMJQRKESA-N
XLogP3.40
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The IUPAC name of (1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (CID 168862515) is (1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for (1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The canonical SMILES for (1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is N#Cc1ccc(NC(=O)N2[C@@H]3CC[C@H]2c2cncnc2C3)cc1Br.
What is the InChIKey of (1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The InChIKey is GPOZDPHTUAWKGK-WBMJQRKESA-N. The full InChI is InChI=1S/C17H14BrN5O/c18-14-5-11(2-1-10(14)7-19)22-17(24)23-12-3-4-16(23)13-8-20-9-21-15(13)6-12/h1-2,5,8-9,12,16H,3-4,6H2,(H,22,24)/t12-,16+/m1/s1.
What are the key properties of (1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
(1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide has a molecular weight of 384.24 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 168862515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).